Molecule card · MolClass #31488
24816783
24816783: 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
- 24816783Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31488
- InChIKey
- OUVRBKQDWVKDRG-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CCCN5N=C(SCC(=O)N2N=C(CC2(c1ccc(F)cc1))c3ccc(cc3)Br)SC5(=N4)
- Standard InChI
- InChI=1S/C23H19BrFN5O2S2/c24-16-7-3-14(4-8-16)18-12-19(15-5-9-17(25)10-6-15)30(27-18)21(32)13-33-23-28-29-11-1-2-20(31)26-22(29)34-23/h3-10,19H,1-2,11-13H2
- Stored Murcko scaffold
- N=1[CH]CCCN2N=C(SC12)SC[CH]N3N=C(c4ccccc4)CC3c5ccccc5
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.
- 24816800#44245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 560.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.22
- 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 · 24816783