Molecule card · MolClass #34653
24809105
24809105: 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
- 24809105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34653
- InChIKey
- WIXNYRNPYLYCJE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)CC(=O)Nc3ccc(cc3)n4cnnn4
- Standard InChI
- InChI=1S/C20H23N7O2/c1-29-19-5-3-2-4-18(19)26-12-10-25(11-13-26)14-20(28)22-16-6-8-17(9-7-16)27-15-21-23-24-27/h2-9,15H,10-14H2,1H3,(H,22,28)
- Stored Murcko scaffold
- n1ncn(n1)-c2ccc(cc2)N[CH]CN3CCN(c4ccccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.401
- 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 · 24809105