Molecule card · MolClass #25609
14744687
14744687: 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
- 14744687Antifungal Pump Inhibitors · compound_name14744687Mitochondrial Fusion · compound_name
- MolClass ID
- 25609
- InChIKey
- IPONITHBHJHMJR-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN(C(=O)N=C1(N))C2CCCO2
- Standard InChI
- InChI=1S/C8H12N4O2/c1-5-7(9)10-8(13)12(11-5)6-3-2-4-14-6/h6H,2-4H2,1H3,(H2,9,10,13)
- Stored Murcko scaffold
- N1=CC=NN([CH]1)C2OCCC2
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.
- 24817324#26477
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.031
- 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 · 14744687
Mitochondrial Fusion
Dataset #19 · 14744687