Molecule card · MolClass #31114
4249994
4249994: 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
- 4249994Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31114
- InChIKey
- DAMIVDVDDJTNJK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1CCN(CC1)Cc3cnn(c2ccccc2)c3n4cccc4
- Standard InChI
- InChI=1S/C20H22N4O2/c25-20(26)16-8-12-22(13-9-16)15-17-14-21-24(18-6-2-1-3-7-18)19(17)23-10-4-5-11-23/h1-7,10-11,14,16H,8-9,12-13,15H2,(H,25,26)
- Stored Murcko scaffold
- n1cc(c(-n2cccc2)n1-c3ccccc3)CN4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.944
- 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 · 4249994