Molecule card · MolClass #12658
1331432
1331432: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12658
- InChIKey
- YIULOELUYFXPSV-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)ncn3(CNn2cnnc2)
- Standard InChI
- InChI=1S/C10H10N6/c1-2-4-10-9(3-1)11-5-15(10)8-14-16-6-12-13-7-16/h1-7,14H,8H2
- Stored Murcko scaffold
- n1ncn(c1)NCn2cnc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.426
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1331432
Auto-fluorescence Prediction
Dataset #13 · 1331432