Molecule card · MolClass #34548
24840928
24840928: 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
- 24840928Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34548
- InChIKey
- ZFBABBJJXFUCEW-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCCc1nnc(o1)SCC(=O)Nc2cc(C)c(C)cc2Br)cc3
- Standard InChI
- InChI=1S/C22H24BrN3O3S/c1-14-11-18(23)19(12-15(14)2)24-20(27)13-30-22-26-25-21(29-22)6-4-5-16-7-9-17(28-3)10-8-16/h7-12H,4-6,13H2,1-3H3,(H,24,27)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2ccccc2)CCCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.254
- 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 · 24840928