Molecule card · MolClass #14602

3574301

3574301: 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: 14602
InChIKey: ZVUCVGSPIWFVEF-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc4ccccc4(c3))
Standard InChI: InChI=1S/C23H16N2O/c24-17-7-9-19-21(12-17)26-22-13-18(25)8-10-20(22)23(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-13,24H,25H2
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
3574151#14583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.785; 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 · 3574301