Molecule card · MolClass #23712

ZINC08472085

ZINC08472085: 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

Imported compound names: ZINC08472085Metabolite Likeness · compound_name
MolClass ID: 23712
InChIKey: RXDVQCRWWWRCNC-UHFFFAOYSA-O
Canonical SMILES: CCCC[N+](C)CC=2C(=O)C=CC1=CC(=C(O)OC1=2)c3ccc4OCCOc4(c3)
Standard InChI: InChI=1S/C23H25NO5/c1-3-4-9-24(2)14-18-19(25)7-5-16-12-17(23(26)29-22(16)18)15-6-8-20-21(13-15)28-11-10-27-20/h5-8,12-13,26H,3-4,9-11,14H2,1-2H3/p+1
Stored Murcko scaffold: O1C=C(C=c2ccccc12)c3ccc4OCCOc4c3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.909; 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.

Metabolite Likeness
Dataset #15 · ZINC08472085