Molecule card · MolClass #29226
14727149
14727149: 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
- 14727149Antifungal Pump Inhibitors · compound_name14727149Mitochondrial Fusion · compound_name
- MolClass ID
- 29226
- InChIKey
- MBYDLAPKIMBAJI-NVNXTCNLSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c23
- Standard InChI
- InChI=1S/C20H16N4/c1-11-4-6-14(7-5-11)8-15-12(2)16(9-21)19-18(15)13(3)17(10-22)20(23)24-19/h4-8H,1-3H3,(H2,23,24)/b15-8-
- Stored Murcko scaffold
- n1cccc2c1C=CC2=Cc3ccccc3
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.
- 24797280#40351
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.931
- 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 · 14727149
Mitochondrial Fusion
Dataset #19 · 14727149