Molecule card · MolClass #8701

23246-96-0

23246-96-0: 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: 8701
InChIKey: SVCNNZDUGWLODJ-RAYFHMIRSA-N
Canonical SMILES: CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1(=O))C23
Standard InChI: InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
Stored Murcko scaffold: O1[CH]C[CH]C[CH][CH]OC2CCN3CC=C(C1)C32

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.138; 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 · 23246-96-0