Molecule card · MolClass #40400
866102
866102: 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
- 866102Mitochondrial Fusion · compound_name
- MolClass ID
- 40400
- InChIKey
- VWABRPAMTFPUBM-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C1NC(=O)c2ccccc2(O1))c(OC)c3(OC)
- Standard InChI
- InChI=1S/C17H17NO5/c1-20-13-9-8-11(14(21-2)15(13)22-3)17-18-16(19)10-6-4-5-7-12(10)23-17/h4-9,17H,1-3H3,(H,18,19)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC1c3ccccc3
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
- 2
- 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
- 66.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.559
- 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 · 866102