Molecule card · MolClass #14528

3573391

3573391: 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: 14528
InChIKey: SVDZUPZERWRVNL-BQYQJAHWSA-N
Canonical SMILES: COc3ccc(C=Cc1cc[n+](CCN)cc1)cc3(OCc2ccccc2)
Standard InChI: InChI=1S/C23H25N2O2/c1-26-22-10-9-20(8-7-19-11-14-25(15-12-19)16-13-24)17-23(22)27-18-21-5-3-2-4-6-21/h2-12,14-15,17H,13,16,18,24H2,1H3/q+1/b8-7+
Stored Murcko scaffold: O(c1cccc(C=Cc2cc[nH+]cc2)c1)Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.371; 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 · 3573391