Molecule card · MolClass #14531

3573582

3573582: 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: 14531
InChIKey: CBNABRYXIRVTJC-DHZHZOJOSA-N
Canonical SMILES: COc4ccc3c(ccc(C=Cc1ccc(OC)c(c1)OCc2ccccc2)[n+]3(CCN))c4
Standard InChI: InChI=1S/C28H29N2O3/c1-31-25-13-14-26-23(19-25)10-12-24(30(26)17-16-29)11-8-21-9-15-27(32-2)28(18-21)33-20-22-6-4-3-5-7-22/h3-15,18-19H,16-17,20,29H2,1-2H3/q+1/b11-8+
Stored Murcko scaffold: O(c1cccc(C=Cc2ccc3ccccc3[nH+]2)c1)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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.308; 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 · 3573582