Molecule card · MolClass #14583

3574151

3574151: 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: 14583
InChIKey: CUQQVOUSYXWSAD-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc4ccccc4(c3))
Standard InChI: InChI=1S/C25H20N2O/c1-27(2)20-10-12-22-24(15-20)28-23-14-19(26)9-11-21(23)25(22)18-8-7-16-5-3-4-6-17(16)13-18/h3-15,26H,1-2H3
Stored Murcko scaffold: O1c2ccccc2C(c3ccc4ccccc4c3)=c5ccccc15

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.

3573911#14545
3574143#14581
3574301#14602

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.811; 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 · 3574151