Molecule card · MolClass #8096

96346-61-1

96346-61-1: 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: 8096
InChIKey: IEXUMDBQLIVNHZ-KUMGNDDNSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C5CC2(C)(C(CCC2(O)(CCCO))C4CCC3=CC(=O)CCC3=C45)
Standard InChI: InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25-,26-,28+,29+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2C3=C4C(=C[CH]CC4)CCC3C5CCCC5C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.037; 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 · 96346-61-1