Molecule card · MolClass #34273
49731753
49731753: 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
- 49731753Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34273
- InChIKey
- CSEHROVTTXYLHC-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3cccs3
- Standard InChI
- InChI=1S/C21H20N2O3S/c1-2-13-26-18-11-5-15(6-12-18)20(24)22-16-7-9-17(10-8-16)23-21(25)19-4-3-14-27-19/h3-12,14H,2,13H2,1H3,(H,22,24)(H,23,25)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2ccc(cc2)N[CH]c3ccccc3
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.
- 49733164#34258
- Clc1cccc(c1)C(=O)Nc1ccc(NC(=O)c2sccc2)cc1#153468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.722
- 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 · 49731753