Molecule card · MolClass #27936
24789821
24789821: 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
- 24789821Antifungal Pump Inhibitors · compound_name24789821Mitochondrial Fusion · compound_name
- MolClass ID
- 27936
- InChIKey
- ZVMYQFHBMMKIBH-KPKJPENVSA-N
- Canonical SMILES
- Cc2nnc(NN=CC1CC=CCC1)nc2(O)
- Standard InChI
- InChI=1S/C11H15N5O/c1-8-10(17)13-11(16-14-8)15-12-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6H2,1H3,(H2,13,15,16,17)/b12-7+
- Stored Murcko scaffold
- n1nc(ncc1)NN=CC2CC=CCC2
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
- 83.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.596
- 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 · 24789821
Mitochondrial Fusion
Dataset #19 · 24789821