Molecule card · MolClass #27429
24823440
24823440: 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
- 24823440Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27429
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)CCCCC(=O)c4[nH]c(O)nc4(CSc2nnc3c1cc(ccc1n(C)c3(n2))Br)
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc2c(nc1SCc3nc[nH]c3)[nH]c4ccccc24
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.
- 17511337#41426
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 547.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.673
- 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 · 24823440