Molecule card · MolClass #9016

43000-65-3

43000-65-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 9016
InChIKey: JMZJBCNHUJOLER-AYQCGTONSA-N
Canonical SMILES: CC45(CCC2C(CCC1CC(CCC12(C))OC(=O)Cc3ccc(cc3)N(CCCl)CCCl)C5(CCC(=O)N4))
Standard InChI: InChI=1S/C31H44Cl2N2O3/c1-30-13-11-24(38-29(37)19-21-3-6-23(7-4-21)35(17-15-32)18-16-33)20-22(30)5-8-25-26(30)12-14-31(2)27(25)9-10-28(36)34-31/h3-4,6-7,22,24-27H,5,8-20H2,1-2H3,(H,34,36)/t22-,24-,25+,26-,27-,30-,31-/m0/s1
Stored Murcko scaffold: O([CH]Cc1ccccc1)C2CCC3C(CCC4C5CC[CH]NC5CCC34)C2

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.

43000-65-3#7401

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.964; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 43000-65-3