Molecule card · MolClass #35445
4242161
4242161: 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
- 4242161Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35445
- InChIKey
- KHCMVSQWCSPPHF-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4C(=O)N(Cc1ccco1)C(=O)N(CC(=O)c2cccc(c2)Br)c4(cc3(OC))
- Standard InChI
- InChI=1S/C23H19BrN2O6/c1-30-20-10-17-18(11-21(20)31-2)25(13-19(27)14-5-3-6-15(24)9-14)23(29)26(22(17)28)12-16-7-4-8-32-16/h3-11H,12-13H2,1-2H3
- Stored Murcko scaffold
- o1cccc1CN2[CH]c3ccccc3N([CH]2)C[CH]c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.893
- 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 · 4242161