Molecule card · MolClass #11334

1913294

1913294: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11334
InChIKey: WVPWMTQWMJHMKF-UHFFFAOYSA-N
Canonical SMILES: Oc1cc(O)nc(n1)N=C3C(=O)Nc2ccccc23
Standard InChI: InChI=1S/C12H8N4O3/c17-8-5-9(18)15-12(14-8)16-10-6-3-1-2-4-7(6)13-11(10)19/h1-5H,(H3,13,14,15,16,17,18,19)
Stored Murcko scaffold: n1cccnc1N=C2[CH]Nc3ccccc23

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.433; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913294
Auto-fluorescence Prediction
Dataset #13 · 1913294