Molecule card · MolClass #26576
26665014
26665014: 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
- 26665014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26576
- InChIKey
- IIINLXGWSVXPIL-NTMALXAHSA-N
- Canonical SMILES
- CN(C)C2=NC(=NCc1ccco1)SS2
- Standard InChI
- InChI=1S/C9H11N3OS2/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-5-13-7/h3-5H,6H2,1-2H3/b10-8-
- Stored Murcko scaffold
- N1=CSSC1=NCc2occc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.745
- 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 · 26665014