Molecule card · MolClass #27677
22405186
22405186: 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
- 22405186Antifungal Pump Inhibitors · compound_name22405186Mitochondrial Fusion · compound_name
- MolClass ID
- 27677
- InChIKey
- DWVOZJJPKRMKDG-OVCLIPMQSA-N
- Canonical SMILES
- CC=2C=C(C)N(N=Cc1ccco1)C(=O)C=2(C#N)
- Standard InChI
- InChI=1S/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3/b15-8+
- Stored Murcko scaffold
- N(=Cc1occc1)N2[CH]C=CC=C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.317
- 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 · 22405186
Mitochondrial Fusion
Dataset #19 · 22405186