Molecule card · MolClass #14517

3573187

3573187: 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: 14517
InChIKey: UMYVLWHIPXPRLG-CSKARUKUSA-O
Canonical SMILES: COc4ccc3c(ccc(C=Cc2cccc1cccc(C(=O)O)c12)[n+]3(CCN))c4
Standard InChI: InChI=1S/C25H22N2O3/c1-30-21-12-13-23-19(16-21)9-11-20(27(23)15-14-26)10-8-18-5-2-4-17-6-3-7-22(24(17)18)25(28)29/h2-13,16H,14-15,26H2,1H3/p+1/b10-8+
Stored Murcko scaffold: c1ccc2[nH+]c(ccc2c1)C=Cc3cccc4ccccc43

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.

3572962#14498
3573350#14526

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: 76.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.917; 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 · 3573187