Molecule card · MolClass #14534

3573627

3573627: 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: 14534
InChIKey: UHCMRTOSIIREGJ-PKNBQFBNSA-N
Canonical SMILES: COc4ccc3c(ccc(C=Cc2cc(C)c(OCc1ccccc1)c(C)c2)[n+]3(CCN))c4
Standard InChI: InChI=1S/C29H31N2O2/c1-21-17-24(18-22(2)29(21)33-20-23-7-5-4-6-8-23)9-11-26-12-10-25-19-27(32-3)13-14-28(25)31(26)16-15-30/h4-14,17-19H,15-16,20,30H2,1-3H3/q+1/b11-9+
Stored Murcko scaffold: O(c1ccc(cc1)C=Cc2ccc3ccccc3[nH+]2)Cc4ccccc4

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: 439.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.113; 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 · 3573627