Molecule card · MolClass #28371
7972215
7972215: 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
- 7972215Antifungal Pump Inhibitors · compound_name7972215Mitochondrial Fusion · compound_name
- MolClass ID
- 28371
- InChIKey
- ASCBUEVCEVGOFP-UHFFFAOYSA-N
- Canonical SMILES
- CCN3c4ccccc4(NC2N=C(OC)C(c1ccccc1)C23)
- Standard InChI
- InChI=1S/C19H21N3O/c1-3-22-15-12-8-7-11-14(15)20-18-17(22)16(19(21-18)23-2)13-9-5-4-6-10-13/h4-12,16-18,20H,3H2,1-2H3
- Stored Murcko scaffold
- N1=CC(c2ccccc2)C3Nc4ccccc4NC13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.836
- 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 · 7972215
Mitochondrial Fusion
Dataset #19 · 7972215