Molecule card · MolClass #14498

3572962

3572962: 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: 14498
InChIKey: LWBSKLUXFWYTBZ-ZRDIBKRKSA-N
Canonical SMILES: COc4ccc3c(ccc(C=Cc2c(ccc1ccccc12)OC)[n+]3(CCN))c4
Standard InChI: InChI=1S/C25H25N2O2/c1-28-21-11-13-24-19(17-21)7-9-20(27(24)16-15-26)10-12-23-22-6-4-3-5-18(22)8-14-25(23)29-2/h3-14,17H,15-16,26H2,1-2H3/q+1/b12-10+
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.

3573187#14517
3573350#14526

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.217; 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 · 3572962