Molecule card · MolClass #14495

3572939

3572939: 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: 14495
InChIKey: ZCAZIZVJFSWPFH-JXMROGBWSA-N
Canonical SMILES: COc4ccc3c(ccc(C=Cc1ccc2ccccc2(c1))[n+]3(CCN))c4
Standard InChI: InChI=1S/C24H23N2O/c1-27-23-12-13-24-21(17-23)9-11-22(26(24)15-14-25)10-7-18-6-8-19-4-2-3-5-20(19)16-18/h2-13,16-17H,14-15,25H2,1H3/q+1/b10-7+
Stored Murcko scaffold: c1ccc2cc(C=Cc3ccc4ccccc4[nH+]3)ccc2c1

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.302; 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.

Auto-fluorescence Prediction
Dataset #13 · 3572939