Molecule card · MolClass #27734
863592
863592: 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
- 863592Antifungal Pump Inhibitors · compound_name863592Mitochondrial Fusion · compound_name
- MolClass ID
- 27734
- InChIKey
- UUUYAYQNQJMOBK-UHFFFAOYSA-N
- Canonical SMILES
- Nc2c4CCCc4(nc3C=CN(Cc1ccccc1)C(=O)c23)
- Standard InChI
- InChI=1S/C18H17N3O/c19-17-13-7-4-8-14(13)20-15-9-10-21(18(22)16(15)17)11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H2,19,20)
- Stored Murcko scaffold
- n1c2C=CN([CH]c2cc3c1CCC3)Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.776
- 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 · 863592
Mitochondrial Fusion
Dataset #19 · 863592