Molecule card · MolClass #41311
4258604
4258604: 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
- 4258604Mitochondrial Fusion · compound_name
- MolClass ID
- 41311
- InChIKey
- KTCGAVDPGZGIKI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)Nc3ccncc3
- Standard InChI
- InChI=1S/C17H18N2O3/c1-10-14-12(20)8-17(2,3)9-13(14)22-15(10)16(21)19-11-4-6-18-7-5-11/h4-7H,8-9H2,1-3H3,(H,18,19,21)
- Stored Murcko scaffold
- n1ccc(cc1)N[CH]c2oc3c(c2)[CH]CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 4258604