Molecule card · MolClass #14762

1374079

1374079: 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: 14762
InChIKey: CGBNTHFSUZDSHY-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)nc2nn(cc12)c3ccccc3
Standard InChI: InChI=1S/C13H11N3O/c1-9-7-12(17)14-13-11(9)8-16(15-13)10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15,17)
Stored Murcko scaffold: n1cccc2cn(nc12)-c3ccccc3

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.

1916734#12911
3121088#15658
1424022#16043
14731544#30877
865806#42772

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 225.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.903; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1374079