Molecule card · MolClass #14514

3573149

3573149: 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: 14514
InChIKey: VQZWTVGFTDECOG-ZRDIBKRKSA-N
Canonical SMILES: COc6ccc5c(ccc(C=Cc1cc4cccc3ccc2cccc1C2C34)[n+]5(CCN))c6
Standard InChI: InChI=1S/C30H27N2O/c1-33-26-14-15-28-23(19-26)11-13-25(32(28)17-16-31)12-10-22-18-24-6-2-4-20-8-9-21-5-3-7-27(22)30(21)29(20)24/h2-15,18-19,29-30H,16-17,31H2,1H3/q+1/b12-10+
Stored Murcko scaffold: c1ccc2[nH+]c(ccc2c1)C=Cc3cc4cccc5ccc6cccc3C6C54

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: 431.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.992; 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 · 3573149