Molecule card · MolClass #44096
14718972
14718972: 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
- 14718972Mitochondrial Fusion · compound_name
- MolClass ID
- 44096
- InChIKey
- AHNAZRSKUVGBTE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2C(=O)c3ccccc3(NC2(C(OC)OC))
- Standard InChI
- InChI=1S/C18H20N2O4/c1-22-15-11-7-6-10-14(15)20-16(18(23-2)24-3)19-13-9-5-4-8-12(13)17(20)21/h4-11,16,18-19H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]c3ccccc3NC2
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.
- LOPAC 00051#763
- Metolazone#1476
- 7965873#45561
- 7965545#47161
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 60.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.454
- 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 · 14718972