Molecule card · MolClass #14497

3572955

3572955: 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: 14497
InChIKey: BUZUDKDUSSZVCI-NTCAYCPXSA-N
Canonical SMILES: COc5ccc4c(ccc(C=Cc2ccc(OCc1ccccc1)c(c2)OCc3ccccc3)[n+]4(CCN))c5
Standard InChI: InChI=1S/C34H33N2O3/c1-37-31-17-18-32-29(23-31)14-16-30(36(32)21-20-35)15-12-26-13-19-33(38-24-27-8-4-2-5-9-27)34(22-26)39-25-28-10-6-3-7-11-28/h2-19,22-23H,20-21,24-25,35H2,1H3/q+1/b15-12+
Stored Murcko scaffold: O(c1ccc(C=Cc2ccc3ccccc3[nH+]2)cc1OCc4ccccc4)Cc5ccccc5

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.018; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3572955