Molecule card · MolClass #31214
26666705
26666705: 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
- 26666705Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31214
- InChIKey
- QTIPLPVJAAOVDO-PLZFDSBDSA-N
- Canonical SMILES
- Cc3ccccc3(CN2C(=O)C(C)SC2(=NN=Cc1ccco1))
- Standard InChI
- InChI=1S/C17H17N3O2S/c1-12-6-3-4-7-14(12)11-20-16(21)13(2)23-17(20)19-18-10-15-8-5-9-22-15/h3-10,13H,11H2,1-2H3/b18-10+,19-17+
- Stored Murcko scaffold
- N(N=C1SC[CH]N1Cc2ccccc2)=Cc3occc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.593
- 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 · 26666705