Molecule card · MolClass #40180
7968255
7968255: 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
- 7968255Mitochondrial Fusion · compound_name
- MolClass ID
- 40180
- InChIKey
- XGUSWTLUDYBKMW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc2CCCCCc2(n1))NCc3ccccc3
- Standard InChI
- InChI=1S/C17H21N3O/c21-17(18-11-14-7-3-1-4-8-14)13-20-12-15-9-5-2-6-10-16(15)19-20/h1,3-4,7-8,12H,2,5-6,9-11,13H2,(H,18,21)
- Stored Murcko scaffold
- n1c2c(cn1C[CH]NCc3ccccc3)CCCCC2
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
- 3
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.983
- 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 · 7968255