Molecule card · MolClass #30555
3715395
3715395: 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
- Imported compound names
- 3715395Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30555
- InChIKey
- SBMNGBYQULPGSK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(c1ccccc1)c4c2C(O)n3c5ccccc5(nc3S4)
- Standard InChI
- InChI=1S/C18H14N4OS/c1-11-15-16(23)21-14-10-6-5-9-13(14)19-18(21)24-17(15)22(20-11)12-7-3-2-4-8-12/h2-10,16,23H,1H3
- Stored Murcko scaffold
- n1cc2c(Sc3nc4ccccc4n3C2)n1-c5ccccc5
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
- 3
- 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
- 81.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.137
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 3715395