Molecule card · MolClass #17175

1987577

1987577: 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: 17175
InChIKey: ZIXZUJGRFYPACJ-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C2C4C=CC3(CN(CC1CCCO1)C(=O)C23)(O4)
Standard InChI: InChI=1S/C14H17NO5/c16-12-11-10(13(17)18)9-3-4-14(11,20-9)7-15(12)6-8-2-1-5-19-8/h3-4,8-11H,1-2,5-7H2,(H,17,18)
Stored Murcko scaffold: O1CCCC1CN2[CH]C3CC4OC3(C=C4)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.

No other molecules currently have this stored scaffold.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.012; 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.

Auto-fluorescence Prediction
Dataset #13 · 1987577