Molecule card · MolClass #33694
4263000
4263000: 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
- 4263000Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33694
- InChIKey
- KGDLZXFVHZJCBD-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(cc1C=C(C(=O)Oc12)C(=O)N3CCCCC3(C))Br
- Standard InChI
- InChI=1S/C17H18BrNO4/c1-10-5-3-4-6-19(10)16(20)13-8-11-7-12(18)9-14(22-2)15(11)23-17(13)21/h7-10H,3-6H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc12)[CH]N3CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.276
- 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 · 4263000