Molecule card · MolClass #34844
22413035
22413035: 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
- 22413035Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34844
- InChIKey
- RITSPRFUQNYHDY-UKTHLTGXSA-N
- Canonical SMILES
- CC(=NNC(=O)CC1(C)(OCCO1))c2cccs2
- Standard InChI
- InChI=1S/C12H16N2O3S/c1-9(10-4-3-7-18-10)13-14-11(15)8-12(2)16-5-6-17-12/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)/b13-9+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]CC2OCCO2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.351
- 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 · 22413035