Molecule card · MolClass #14705

1932894

1932894: 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: 14705
InChIKey: GMLHKGIXBFOKME-UHFFFAOYSA-N
Canonical SMILES: Cc1nonc1c2cn3cc(ccc3(n2))Cl
Standard InChI: InChI=1S/C10H7ClN4O/c1-6-10(14-16-13-6)8-5-15-4-7(11)2-3-9(15)12-8/h2-5H,1H3
Stored Murcko scaffold: n1onc(c1)-c2nc3ccccn3c2

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.925; 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 · 1932894