Molecule card · MolClass #14525

3573328

3573328: 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: 14525
InChIKey: ITXRHFGKTOIGHA-ZRDIBKRKSA-N
Canonical SMILES: COc4ccc3c(ccc(C=Cc1cccc(c1)Oc2ccccc2)[n+]3(CCN))c4
Standard InChI: InChI=1S/C26H25N2O2/c1-29-24-14-15-26-21(19-24)11-13-22(28(26)17-16-27)12-10-20-6-5-9-25(18-20)30-23-7-3-2-4-8-23/h2-15,18-19H,16-17,27H2,1H3/q+1/b12-10+
Stored Murcko scaffold: O(c1ccccc1)c2cccc(C=Cc3ccc4ccccc4[nH+]3)c2

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.517; 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 · 3573328