Molecule card · MolClass #34252
49735182
49735182: 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
- 49735182Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34252
- InChIKey
- FUGTZBGMOGUTED-UHFFFAOYSA-N
- Canonical SMILES
- CC4CCCN(CCCNS(=O)(=O)c3ccc2c(CCN2(C(=O)C1CC1))c3)C4
- Standard InChI
- InChI=1S/C21H31N3O3S/c1-16-4-2-11-23(15-16)12-3-10-22-28(26,27)19-7-8-20-18(14-19)9-13-24(20)21(25)17-5-6-17/h7-8,14,16-17,22H,2-6,9-13,15H2,1H3
- Stored Murcko scaffold
- S(NCCCN1CCCCC1)c2ccc3c(c2)CCN3[CH]C4CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.691
- 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 · 49735182