Molecule card · MolClass #12462
1613217
1613217: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4257301Mitochondrial Fusion · compound_name
- MolClass ID
- 12462
- InChIKey
- KJTNMDRAZRYXNY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1Nc2ccccc2(NC1(=O)))Nc3ccccc3
- Standard InChI
- InChI=1S/C16H15N3O2/c20-15(17-11-6-2-1-3-7-11)10-14-16(21)19-13-9-5-4-8-12(13)18-14/h1-9,14,18H,10H2,(H,17,20)(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]Nc3ccccc3N2
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.
- 1404939#12801
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.62
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1613217
Mitochondrial Fusion
Dataset #19 · 4257301