Molecule card · MolClass #29175
856108
856108: 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
- 856108Antifungal Pump Inhibitors · compound_name856108Mitochondrial Fusion · compound_name
- MolClass ID
- 29175
- InChIKey
- QFZSMDVUUHMSJC-UKWGHVSLSA-N
- Canonical SMILES
- Oc5ccc1ccccc1c5(C=NC34(CN2CCN(CN(C2)C3)C4))
- Standard InChI
- InChI=1S/C19H22N4O/c24-18-6-5-15-3-1-2-4-16(15)17(18)9-20-19-10-21-7-8-22(11-19)14-23(12-19)13-21/h1-6,9,24H,7-8,10-14H2/b20-9-
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)C34CN5CN(CCN(C5)C3)C4
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
- 5
- 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
- 42.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.779
- 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 · 856108
Mitochondrial Fusion
Dataset #19 · 856108