Molecule card · MolClass #40832
14739667
14739667: 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
- 14739667Mitochondrial Fusion · compound_name
- MolClass ID
- 40832
- InChIKey
- YDSCNSHKHFQVHH-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nncn1C(=O)CCCOc2ccccc2
- Standard InChI
- InChI=1S/C12H14N4O2/c13-12-15-14-9-16(12)11(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,13,15)
- Stored Murcko scaffold
- n1ncn(c1)[CH]CCCOc2ccccc2
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.
- 4255810#44039
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.439
- 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.
Mitochondrial Fusion
Dataset #19 · 14739667