Molecule card · MolClass #34642
24811959
24811959: 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
- 24811959Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34642
- InChIKey
- UJFAECHDVGOFDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCC1=CCCCC1)C2CCC(CC2)CNc4nc(nc3ccccc34)S
- Standard InChI
- InChI=1S/C24H32N4OS/c29-23(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-26-22-20-8-4-5-9-21(20)27-24(30)28-22/h4-6,8-9,18-19H,1-3,7,10-16H2,(H,25,29)(H2,26,27,28,30)
- Stored Murcko scaffold
- n1cnc(NCC2CCC([CH]NCCC3=CCCCC3)CC2)c4ccccc14
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.737
- 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 · 24811959