Molecule card · MolClass #17752
1935700
1935700: 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
- 17752
- InChIKey
- JAKGNNYQAGVHGR-VXLYETTFSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)C=Nc3nc2c(C)cc(C)cc2s3
- Standard InChI
- InChI=1S/C18H17N3OS/c1-11-8-12(2)17-16(9-11)23-18(21-17)19-10-14-4-6-15(7-5-14)20-13(3)22/h4-10H,1-3H3,(H,20,22)/b19-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc3ccccc3s2
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.
- 1919925#13407
- ZINC01090670#23687
- [O-][N+](=O)c1cc(Br)c(O)c(C=Nc2sc3cc(Br)ccc3n2)c1#152323
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 82.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.797
- 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 · 1935700