Molecule card · MolClass #15112
2063052
2063052: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 15112
- InChIKey
- VIGDMSVMEHKEMQ-KEBDBYFISA-N
- Canonical SMILES
- c1ccc(cc1)Cn4c(C=Nn2cnnc2)nc3ccccc34
- Standard InChI
- InChI=1S/C17H14N6/c1-2-6-14(7-3-1)11-23-16-9-5-4-8-15(16)21-17(23)10-20-22-12-18-19-13-22/h1-10,12-13H,11H2/b20-10+
- Stored Murcko scaffold
- n1ncn(N=Cc2nc3ccccc3n2Cc4ccccc4)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.583
- 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 · 2063052