Molecule card · MolClass #29960
22412915
22412915: 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
- 22412915Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29960
- InChIKey
- UURAIUXOVVUCKD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)N(C)C)SCc2nnc(o2)SC
- Standard InChI
- InChI=1S/C11H15N5OS2/c1-7-5-9(13-10(12-7)16(2)3)19-6-8-14-15-11(17-8)18-4/h5H,6H2,1-4H3
- Stored Murcko scaffold
- n1nc(oc1)CSc2ncncc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.936
- 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 · 22412915