Molecule card · MolClass #5121

72273-04-2

72273-04-2: 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: 5121
InChIKey: YMLNFFIBJFJMPJ-UHFFFAOYSA-N
Canonical SMILES: CC45(CCC2C(CCC1CC(CCC12(C))OC(=O)COc3ccc(cc3)N(CCCl)CCCl)C5(CCC(=O)N4))
Standard InChI: InChI=1S/C31H44Cl2N2O4/c1-30-13-11-24(39-29(37)20-38-23-6-4-22(5-7-23)35(17-15-32)18-16-33)19-21(30)3-8-25-26(30)12-14-31(2)27(25)9-10-28(36)34-31/h4-7,21,24-27H,3,8-20H2,1-2H3,(H,34,36)
Stored Murcko scaffold: O([CH]COc1ccccc1)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.

72273-04-2#8146

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.834; 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 · 72273-04-2