Molecule card · MolClass #34366
49817023
49817023: 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
- 49817023Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34366
- InChIKey
- VQYLMCLNCXVKJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CN2CC(CC2(=O))C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCC4
- Standard InChI
- InChI=1S/C24H29N3O4S/c1-18-5-7-19(8-6-18)16-26-17-20(15-23(26)28)24(29)25-21-9-11-22(12-10-21)32(30,31)27-13-3-2-4-14-27/h5-12,20H,2-4,13-17H2,1H3,(H,25,29)
- Stored Murcko scaffold
- S(c1ccc(cc1)N[CH]C2C[CH]N(Cc3ccccc3)C2)N4CCCCC4
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
- 7
- 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
- 95.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.572 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.337
- 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 · 49817023