Molecule card · MolClass #14678
1326908
1326908: 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
- 14678
- InChIKey
- KUWBQKOJELIVHN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Nc3nc2nonc2n4cnnc34
- Standard InChI
- InChI=1S/C11H7N7O/c1-2-4-7(5-3-1)13-8-10-15-12-6-18(10)11-9(14-8)16-19-17-11/h1-6H,(H,13,14,16)
- Stored Murcko scaffold
- n1nc2c(nc3nonc3n2c1)Nc4ccccc4
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.
- 1643879#14834
- CCOC(=O)Cc1nnc2n1c1nonc1N=C2Nc1ccccc1Cl#150929
- Clc1ccc(NC2=Nc3nonc3n3cnnc32)cc1#153563
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.552
- 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 · 1326908