Molecule card · MolClass #27485
4245041
4245041: 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
- 4245041Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27485
- InChIKey
- ZJYLRBDRRIAKLO-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nnnc1SCc2cc(O)nc3ccccc23
- Standard InChI
- InChI=1S/C12H11N5OS/c1-17-12(14-15-16-17)19-7-8-6-11(18)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,18)
- Stored Murcko scaffold
- n1n[nH]c(n1)SCc2ccnc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.832
- 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 · 4245041