Molecule card · MolClass #15792
2060987
2060987: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3716521Antifungal Pump Inhibitors · compound_name3716521Mitochondrial Fusion · compound_name
- MolClass ID
- 15792
- InChIKey
- VYMXUSXHSAITGG-BNSMURIKSA-N
- Canonical SMILES
- Cc3cc(N=CC=C2N(C)c1ccccc1C2(C)(C))n(CCC#N)n3
- Standard InChI
- InChI=1S/C20H23N5/c1-15-14-19(25(23-15)13-7-11-21)22-12-10-18-20(2,3)16-8-5-6-9-17(16)24(18)4/h5-6,8-10,12,14H,7,13H2,1-4H3/b18-10-,22-12+
- Stored Murcko scaffold
- n1ccc(N=CC=C2Nc3ccccc3C2)[nH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.912
- 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 · 2060987
Antifungal Pump Inhibitors
Dataset #18 · 3716521
Mitochondrial Fusion
Dataset #19 · 3716521