Molecule card · MolClass #17219
1980484
1980484: 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
- 17415205Mitochondrial Fusion · compound_name
- MolClass ID
- 17219
- InChIKey
- NWMOJBLCQMUUTA-SXGWCWSVSA-N
- Canonical SMILES
- CC1(C)(Cc2c3ccccc3(ccc2(C(=CC#N)N1)))
- Standard InChI
- InChI=1S/C17H16N2/c1-17(2)11-15-13-6-4-3-5-12(13)7-8-14(15)16(19-17)9-10-18/h3-9,19H,11H2,1-2H3/b16-9-
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3[CH]NCCc32
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.
- 14738265#38157
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.8
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1980484
Mitochondrial Fusion
Dataset #19 · 17415205