Molecule card · MolClass #47518
845349
845349: 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
- 845349Mitochondrial Fusion · compound_name
- MolClass ID
- 47518
- InChIKey
- PVGHQKCMTFEVPJ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNC(=O)c1c(O)nc2CCCCc2(c1(O))
- Standard InChI
- InChI=1S/C16H25N3O3/c1-3-19(4-2)10-9-17-15(21)13-14(20)11-7-5-6-8-12(11)18-16(13)22/h3-10H2,1-2H3,(H,17,21)(H2,18,20,22)
- Stored Murcko scaffold
- n1cccc2c1CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.424
- 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 · 845349