Molecule card · MolClass #17745
1538960
1538960: 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
- 17745
- InChIKey
- UKKBWUPSXQULLZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c(c1)Cl)Cl)Nc3nnc(c2ccccc2)s3
- Standard InChI
- InChI=1S/C15H10Cl2N4OS/c16-11-7-6-10(8-12(11)17)18-14(22)19-15-21-20-13(23-15)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21,22)
- Stored Murcko scaffold
- n1nc(sc1N[CH]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.
- 26725785#34518
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.086
- 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 · 1538960