Molecule card · MolClass #42666
4264108
4264108: 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
- 4264108Mitochondrial Fusion · compound_name
- MolClass ID
- 42666
- InChIKey
- NCRDZNVBPARJHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)NC(=NC2(c1ccco1))N3CCCCC3
- Standard InChI
- InChI=1S/C16H21N3O4/c1-2-22-15(21)12-13(11-7-6-10-23-11)17-16(18-14(12)20)19-8-4-3-5-9-19/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,18,20)
- Stored Murcko scaffold
- N1=C(N[CH]CC1c2occc2)N3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.464
- 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 · 4264108