Molecule card · MolClass #8879

130-01-8

130-01-8: 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: 8879
InChIKey: HKODIGSRFALUTA-LDWLMFEBSA-N
Canonical SMILES: CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1(=O))C23
Standard InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14+,15-,18-/m1/s1
Stored Murcko scaffold: O1[CH]CCC[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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.203; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 130-01-8