Molecule card · MolClass #32776
17411224
17411224: 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
- 17411224Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32776
- InChIKey
- PFCZWSUYQWSCDQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cc2nnc(c3ccccc23)Sc4ccccc4
- Standard InChI
- InChI=1S/C21H16N2S/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2
- Stored Murcko scaffold
- n1nc(c2ccccc2c1Sc3ccccc3)Cc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.334
- 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 · 17411224