Structure of molecule 973

Molecule card · MolClass #973

LOPAC 01188

LOPAC 01188: 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
RottlerinCompound induced Neuronal Stem Cell Differentiation · compound_name
5281847P.falciparum Sensitivity · compound_name
MolClass ID
973
InChIKey
DEZFNHCVIZBHBI-ZHACJKMWSA-N
Canonical SMILES
CC(=O)c4c(O)c(C)c(O)c(Cc3c(O)c1C=CC(C)(C)Oc1c(C(=O)C=Cc2ccccc2)c3(O))c4(O)
Standard InChI
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
Stored Murcko scaffold
O1c2c([CH]C=Cc3ccccc3)cc(cc2C=CC1)Cc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
144.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
516.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.804
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 · 1010

  • P.falciparum Sensitivity

    Dataset #8 · 5281847