Molecule card · MolClass #26830
22413924
22413924: 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
- 22413924Antifungal Pump Inhibitors · compound_name22413924Mitochondrial Fusion · compound_name
- MolClass ID
- 26830
- InChIKey
- HBBYVYNODQXLEK-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C1=NC=CC(=CC1(C))c2ccccc2
- Standard InChI
- InChI=1S/C17H22N2/c1-4-19(5-2)17-14(3)13-16(11-12-18-17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
- Stored Murcko scaffold
- N=1C=CC(=CCC1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.553
- 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 · 22413924
Mitochondrial Fusion
Dataset #19 · 22413924