Molecule card · MolClass #4241

147151-64-2

147151-64-2: 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: 4241
InChIKey: MJBWQMWKGMUGGN-UHFFFAOYSA-N
Canonical SMILES: CC35(CCNC(=O)C=C5(CCC2C4CCC(OC(=O)C=Cc1cccc(c1)N(CCCl)CCCl)C4(C)(CCC23)))
Standard InChI: InChI=1S/C32H42Cl2N2O3/c1-31-14-17-35-29(37)21-23(31)7-8-25-26-9-10-28(32(26,2)13-12-27(25)31)39-30(38)11-6-22-4-3-5-24(20-22)36(18-15-33)19-16-34/h3-6,11,20-21,25-28H,7-10,12-19H2,1-2H3,(H,35,37)
Stored Murcko scaffold: O([CH]C=Cc1ccccc1)C2CCC3C2CCC4C5C(=C[CH]NCC5)CCC43

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: 573.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.59; 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 · 147151-64-2