Molecule card · MolClass #42882
865385
865385: 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
- 865385Mitochondrial Fusion · compound_name
- MolClass ID
- 42882
- InChIKey
- IOVQZFIHZTVEEM-UHFFFAOYSA-N
- Canonical SMILES
- CC=3C=CC4=NC2=C(C=C(C#N)C(=O)N2(CC1CCCO1))C(=O)N4(C=3)
- Standard InChI
- InChI=1S/C18H16N4O3/c1-11-4-5-15-20-16-14(18(24)21(15)9-11)7-12(8-19)17(23)22(16)10-13-3-2-6-25-13/h4-5,7,9,13H,2-3,6,10H2,1H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=3C=C[CH]N(C13)CC4OCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.476
- 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 · 865385