Molecule card · MolClass #34083
4262207
4262207: 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
- 4262207Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34083
- InChIKey
- VNNORQOEJZTVAY-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2nc(N)nc(CSc1ncc(cc1Cl)Cl)n2
- Standard InChI
- InChI=1S/C11H12Cl2N6S/c1-19(2)11-17-8(16-10(14)18-11)5-20-9-7(13)3-6(12)4-15-9/h3-4H,5H2,1-2H3,(H2,14,16,17,18)
- Stored Murcko scaffold
- n1cnc(nc1)CSc2ncccc2
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
- 6
- 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
- 106.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.104
- 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 · 4262207