Molecule card · MolClass #14488

3572729

3572729: 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: 14488
InChIKey: BDVPGYULBWXIIP-UHFFFAOYSA-O
Canonical SMILES: NCCCCCC[n+]3ccc(C=Cc2c(O)ccc1ccccc12)cc3
Standard InChI: InChI=1S/C23H26N2O/c24-15-5-1-2-6-16-25-17-13-19(14-18-25)9-11-22-21-8-4-3-7-20(21)10-12-23(22)26/h3-4,7-14,17-18H,1-2,5-6,15-16,24H2/p+1
Stored Murcko scaffold: c1ccc2c(c1)cccc2C=Cc3cc[nH+]cc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.18; 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 · 3572729