Molecule card · MolClass #30118
4263691
4263691: 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
- 4263691Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30118
- InChIKey
- IZWVDHGCGZJNQW-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nnc(NCc2cc(ccc2(OCc1cccs1))Br)n3
- Standard InChI
- InChI=1S/C14H14BrN5OS/c1-20-18-14(17-19-20)16-8-10-7-11(15)4-5-13(10)21-9-12-3-2-6-22-12/h2-7H,8-9H2,1H3,(H,16,18)
- Stored Murcko scaffold
- n1nc(n[nH]1)NCc2ccccc2OCc3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.338
- 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 · 4263691