Molecule card · MolClass #29688
7976292
7976292: 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
- 7976292Antifungal Pump Inhibitors · compound_name7976292Mitochondrial Fusion · compound_name
- MolClass ID
- 29688
- InChIKey
- YJXZYKIERAACAC-FMIVXFBMSA-N
- Canonical SMILES
- CC1=C(C#N)C2C(C1(=NO))C2(C)(C)
- Standard InChI
- InChI=1S/C10H12N2O/c1-5-6(4-11)7-8(9(5)12-13)10(7,2)3/h7-8,13H,1-3H3/b12-9+
- Stored Murcko scaffold
- C=1[CH]C2CC2C1
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
- 1
- 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
- 56.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 176.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.011
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 7976292
Mitochondrial Fusion
Dataset #19 · 7976292