Molecule card · MolClass #16035
1174202
1174202: 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
- 16035
- InChIKey
- Not recorded
- Canonical SMILES
- CCC2C(C)Nc3nnc(c1ccccc1(OC))n3(C2(=O))
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3cccnc13
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.
- 850295#30727
- 7977284#37291
- 852537#37864
- 22412288#38838
- Cc1ccc(cc1)c1nnc2N=C(C)C=C(C)n21#153311
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.467
- 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 · 1174202