Molecule card · MolClass #35420
4249523
4249523: 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
- 4249523Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35420
- InChIKey
- FHIVTPKLSIKCHA-UHFFFAOYSA-N
- Canonical SMILES
- CCN4CCCC4(CNS(=O)(=O)c3cc(cc2CCN(C(=O)C1CC1)c23)Br)
- Standard InChI
- InChI=1S/C19H26BrN3O3S/c1-2-22-8-3-4-16(22)12-21-27(25,26)17-11-15(20)10-14-7-9-23(18(14)17)19(24)13-5-6-13/h10-11,13,16,21H,2-9,12H2,1H3
- Stored Murcko scaffold
- S(NCC1NCCC1)c2cccc3c2N([CH]C4CC4)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
- 6
- 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
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.936
- 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 · 4249523