Molecule card · MolClass #41977
864406
864406: 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
- 864406Mitochondrial Fusion · compound_name
- MolClass ID
- 41977
- InChIKey
- WWKSEVPLFNRBCW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3C(=O)N=C(C=C3(c2(cc1(OC))))Nc4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C22H21N3O5/c1-27-18-9-13-5-6-25-16(15(13)11-19(18)28-2)12-21(24-22(25)26)23-14-3-4-17-20(10-14)30-8-7-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,23,24,26)
- Stored Murcko scaffold
- N=1[CH]N2C(=CC1Nc3ccc4OCCOc4c3)c5ccccc5CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.201
- 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 · 864406