Molecule card · MolClass #17076
1390700
1390700: 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
- 17076
- InChIKey
- LPSDOIZRJUFXDH-UHFFFAOYSA-N
- Canonical SMILES
- COc3nc(Nc2ccccc2(c1ccccc1))nc(n3)Cl
- Standard InChI
- InChI=1S/C16H13ClN4O/c1-22-16-20-14(17)19-15(21-16)18-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19,20,21)
- Stored Murcko scaffold
- n1cnc(nc1)Nc2ccccc2-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.133
- 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 · 1390700