Molecule card · MolClass #29449
22412993
22412993: 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
- 22412993Antifungal Pump Inhibitors · compound_name22412993Mitochondrial Fusion · compound_name
- MolClass ID
- 29449
- InChIKey
- CCNAXTVWIKMWOQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnn(n1)C34(CC2CC(CC(C2)(C3)C(=O)NN)C4)
- Standard InChI
- InChI=1S/C13H20N6O/c1-8-16-18-19(17-8)13-5-9-2-10(6-13)4-12(3-9,7-13)11(20)15-14/h9-10H,2-7,14H2,1H3,(H,15,20)
- Stored Murcko scaffold
- n1nn(nc1)C23CC4CC(CC(C4)C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.768
- 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 · 22412993
Mitochondrial Fusion
Dataset #19 · 22412993