Molecule card · MolClass #26518
26731643
26731643: 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
- 26731643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26518
- InChIKey
- ILABTJJCSBGTKL-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(nc(n1)S)c2ccc3OCCc3(c2)
- Standard InChI
- InChI=1S/C12H10N2OS/c16-12-13-5-3-10(14-12)8-1-2-11-9(7-8)4-6-15-11/h1-3,5,7H,4,6H2,(H,13,14,16)
- Stored Murcko scaffold
- n1cnc(cc1)-c2ccc3OCCc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.986
- 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 · 26731643