Molecule card · MolClass #41168
7970345
7970345: 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
- 7970345Mitochondrial Fusion · compound_name
- MolClass ID
- 41168
- InChIKey
- DUANFASSZWBAOS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC2C(=O)NCCN2(CCCc1ccccc1)
- Standard InChI
- InChI=1S/C15H20N2O3/c18-14(19)11-13-15(20)16-8-10-17(13)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,20)(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)CCCN2C[CH]NCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.894
- 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 · 7970345