Molecule card · MolClass #6964

100772-18-7

100772-18-7: 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: 6964
InChIKey: XMOYAJSUUCZZLU-UHFFFAOYSA-N
Canonical SMILES: CC(CCC(=O)O)C2CCC3C4CCc1cc(O)ccc1C4(CCC23(C))
Standard InChI: InChI=1S/C23H32O3/c1-14(3-10-22(25)26)20-8-9-21-19-6-4-15-13-16(24)5-7-17(15)18(19)11-12-23(20,21)2/h5,7,13-14,18-21,24H,3-4,6,8-12H2,1-2H3,(H,25,26)
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4CCCC43

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.588; 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 · 100772-18-7