Molecule card · MolClass #27733
14731470
14731470: 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
- 14731470Antifungal Pump Inhibitors · compound_name14731470Mitochondrial Fusion · compound_name
- MolClass ID
- 27733
- InChIKey
- XNCRZJXBGHVVST-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)C3Cc4c(C)nn(c2cccc1ccccc12)c4(C3)
- Standard InChI
- InChI=1S/C20H20N2/c1-13(2)16-11-18-14(3)21-22(20(18)12-16)19-10-6-8-15-7-4-5-9-17(15)19/h4-10,16H,1,11-12H2,2-3H3
- Stored Murcko scaffold
- n1cc2c(n1-c3cccc4ccccc43)CCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 14731470
Mitochondrial Fusion
Dataset #19 · 14731470