Molecule card · MolClass #34941
22400615
22400615: 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
- 22400615Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34941
- InChIKey
- FIZFDMQYBXRJJQ-RXGDTHHRSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C4C(=O)N(c2ccccc2)C(=C(C#N)C(=O)NCc3ccco3)S4
- Standard InChI
- InChI=1S/C25H19N3O4S/c1-31-19-11-9-17(10-12-19)14-22-24(30)28(18-6-3-2-4-7-18)25(33-22)21(15-26)23(29)27-16-20-8-5-13-32-20/h2-14H,16H2,1H3,(H,27,29)/b22-14-,25-21-
- Stored Murcko scaffold
- o1cccc1CN[CH]C=C2SC(=Cc3ccccc3)[CH]N2c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.123
- 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 · 22400615