Structure of molecule 1128

Molecule card · MolClass #1128

LOPAC 01275

LOPAC 01275: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
T-0156Compound induced Neuronal Stem Cell Differentiation · compound_name
9852041P.falciparum Sensitivity · compound_name
MolClass ID
1128
InChIKey
JEMJAABFSYOLAP-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C4=C(c1cc(OC)c(OC)c(c1)OC)c5ccnc(OCc2ncccn2)c5(C(=O)N4(Cc3ccnc(C)c3))
Standard InChI
InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3
Stored Murcko scaffold
n1ccc(cc1)CN2[CH]c3c(nccc3C(=C2)c4ccccc4)OCc5ncccn5

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
135.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
583.592 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.651
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 · 1170

  • P.falciparum Sensitivity

    Dataset #8 · 9852041