Molecule card · MolClass #34879
22406567
22406567: 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
- 22406567Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34879
- InChIKey
- ITFYCOPKTFEQNI-SFHVURJKSA-N
- Canonical SMILES
- O=C(COC(=O)C(Cc1ccccc1)NC(=O)c2cccs2)NC3CCCCC3
- Standard InChI
- InChI=1S/C22H26N2O4S/c25-20(23-17-10-5-2-6-11-17)15-28-22(27)18(14-16-8-3-1-4-9-16)24-21(26)19-12-7-13-29-19/h1,3-4,7-9,12-13,17-18H,2,5-6,10-11,14-15H2,(H,23,25)(H,24,26)/t18-/m0/s1
- Stored Murcko scaffold
- O([CH]C(N[CH]c1sccc1)Cc2ccccc2)C[CH]NC3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.163
- 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 · 22406567