Molecule card · MolClass #29460
3714541
3714541: 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
- 3714541Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29460
- InChIKey
- JAEJGMQKOYDULB-VMPITWQZSA-N
- Canonical SMILES
- CC2=CN(COCC=Cc1ccccc1)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C15H16N2O3/c1-12-10-17(15(19)16-14(12)18)11-20-9-5-8-13-6-3-2-4-7-13/h2-8,10H,9,11H2,1H3,(H,16,18,19)/b8-5+
- Stored Murcko scaffold
- O(CC=Cc1ccccc1)CN2C=C[CH]N[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.707
- 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 · 3714541