Molecule card · MolClass #25571
22413567
22413567: 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
- 22413567Antifungal Pump Inhibitors · compound_name22413567Mitochondrial Fusion · compound_name
- MolClass ID
- 25571
- InChIKey
- VNFJVOASWBKYLA-UHFFFAOYSA-N
- Canonical SMILES
- CCCC=2C(=O)[N+](c1ccccn1)=C3C=CC=NC3(C=2([O-]))
- Standard InChI
- InChI=1S/C16H15N3O2/c1-2-6-11-15(20)14-12(7-5-10-18-14)19(16(11)21)13-8-3-4-9-17-13/h3-5,7-10,14H,2,6H2,1H3
- Stored Murcko scaffold
- n1ccccc1[N+]=2[CH]C=CC3N=CC=CC23
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.82
- 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 · 22413567
Mitochondrial Fusion
Dataset #19 · 22413567