Molecule card · MolClass #35507
843464
843464: 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
- 843464Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35507
- InChIKey
- XVXLJYFYWCRKGT-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(CN(Cc1cccnc1)C(=O)CN3C(=O)COc2ccccc23)o4
- Standard InChI
- InChI=1S/C22H21N3O4/c1-16-8-9-18(29-16)13-24(12-17-5-4-10-23-11-17)21(26)14-25-19-6-2-3-7-20(19)28-15-22(25)27/h2-11H,12-15H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)CN([CH]CN2[CH]COc3ccccc32)Cc4occc4
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
- 75.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.21
- 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 · 843464