Molecule card · MolClass #6254

147151-61-9

147151-61-9: 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: 6254
InChIKey: MJJQETZDTOSLSA-UHFFFAOYSA-N
Canonical SMILES: CC45(CCC2C(CCC1CC(CCC12(C))OC(=O)C=Cc3cccc(c3)N(CCCl)CCCl)C5(CCC(=O)N4))
Standard InChI: InChI=1S/C32H44Cl2N2O3/c1-31-14-12-25(39-30(38)11-6-22-4-3-5-24(20-22)36(18-16-33)19-17-34)21-23(31)7-8-26-27(31)13-15-32(2)28(26)9-10-29(37)35-32/h3-6,11,20,23,25-28H,7-10,12-19,21H2,1-2H3,(H,35,37)
Stored Murcko scaffold: O([CH]C=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.

No other molecules currently have this stored scaffold.

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: 575.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.424; 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.

Toxicity Benchmark
Dataset #5 · 147151-61-9