Structure of molecule 899

Molecule card · MolClass #899

LOPAC 01160

LOPAC 01160: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Protoporphyrin IX disodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
4971P.falciparum Sensitivity · compound_name
6604751HSP90 PPI Inhibition · compound_name
4971HSP90 PPI Inhibition · compound_name
47193689Antifungal Pump Inhibitors · compound_name
MolClass ID
899
InChIKey
ZZDQDWUZYJIYIF-UJJXFSCMSA-N
Canonical SMILES
C=Cc2c(C)c1cc5nc(cc4[nH]c(cc3nc(cc2([nH]1))C(C)=C3(C=C))c(C)c4(CCC(O)=O))C(CCC(O)=O)=C5(C)
Standard InChI
InChI=1S/C34H32N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Stored Murcko scaffold
n1c2C=Cc1cc3ccc(cc4nc(C=C4)cc5ccc(c2)[nH]5)[nH]3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
131.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
562.659 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.046
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 931

  • P.falciparum Sensitivity

    Dataset #8 · 4971

  • HSP90 PPI Inhibition

    Dataset #9 · 4971

  • HSP90 PPI Inhibition

    Dataset #9 · 6604751

  • Antifungal Pump Inhibitors

    Dataset #18 · 47193689