Molecule card · MolClass #15313
1943515
1943515: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 47201766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15313
- InChIKey
- IYIFIWRAGMFAIN-UHFFFAOYSA-N
- Canonical SMILES
- NN1CNc2c(C1(=O))c(cs2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C12H8ClN3OS/c13-8-3-1-7(2-4-8)9-5-18-11-10(9)12(17)16(14)6-15-11/h1-6H,14H2
- Stored Murcko scaffold
- N1=CN[CH]c2c1scc2-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.
- 1983738#16148
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.106
- 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 · 1943515
Antifungal Pump Inhibitors
Dataset #18 · 47201766