Molecule card · MolClass #35130
17433925
17433925: 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
- 17433925Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35130
- InChIKey
- FFTCAUOTKACBKO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)CSc4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C26H26ClN3O2S/c1-19-2-4-20(5-3-19)26(32)30-16-14-29(15-17-30)23-10-8-22(9-11-23)28-25(31)18-33-24-12-6-21(27)7-13-24/h2-13H,14-18H2,1H3,(H,28,31)
- Stored Murcko scaffold
- S(c1ccccc1)C[CH]Nc2ccc(cc2)N3CCN([CH]c4ccccc4)CC3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.024 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.774
- 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 · 17433925