Molecule card · MolClass #27894
17506219
17506219: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17506219Antifungal Pump Inhibitors · compound_name17506219Mitochondrial Fusion · compound_name
- MolClass ID
- 27894
- InChIKey
- QWWLMJVSKHNDGF-KPKJPENVSA-N
- Canonical SMILES
- CN(C)C=NC2=CC(=O)NC(=O)N2(CC1CC1)
- Standard InChI
- InChI=1S/C11H16N4O2/c1-14(2)7-12-9-5-10(16)13-11(17)15(9)6-8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,13,16,17)/b12-7+
- Stored Murcko scaffold
- C=1[CH]N[CH]N(C1)CC2CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.112
- 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 · 17506219
Mitochondrial Fusion
Dataset #19 · 17506219