Molecule card · MolClass #46593
7965484
7965484: 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
- 7965484Mitochondrial Fusion · compound_name
- MolClass ID
- 46593
- InChIKey
- PNQNBVRMEPAKSF-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N(CCNC(=O)CC1Oc2ccccc2(NC1(=O)))C3CCCCC3
- Standard InChI
- InChI=1S/C22H33N3O3/c1-3-16(2)25(17-9-5-4-6-10-17)14-13-23-21(26)15-20-22(27)24-18-11-7-8-12-19(18)28-20/h7-8,11-12,16-17,20H,3-6,9-10,13-15H2,1-2H3,(H,23,26)(H,24,27)
- Stored Murcko scaffold
- O1c2ccccc2N[CH]C1C[CH]NCCNC3CCCCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.008
- 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 · 7965484