Molecule card · MolClass #29088
24819143
24819143: 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
- 24819143Antifungal Pump Inhibitors · compound_name24819143Mitochondrial Fusion · compound_name
- MolClass ID
- 29088
- InChIKey
- RNHMWIDAMOXVLH-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cccc1C(C#N)(CC#N)c2cccc(F)c2(C#N)
- Standard InChI
- InChI=1S/C16H11FN4/c1-21-9-3-6-15(21)16(11-20,7-8-18)13-4-2-5-14(17)12(13)10-19/h2-6,9H,7H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)Cc2ccc[nH]2
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.
- 24820269#48213
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.16
- 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 · 24819143
Mitochondrial Fusion
Dataset #19 · 24819143