Molecule card · MolClass #27475
7976385
7976385: 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
- 7976385Antifungal Pump Inhibitors · compound_name7976385Mitochondrial Fusion · compound_name
- MolClass ID
- 27475
- InChIKey
- AEJMHTYAQKKYTD-UHFFFAOYSA-N
- Canonical SMILES
- Oc1c4ccccc4(nc2C(CCc12)=C3CCCC3)
- Standard InChI
- InChI=1S/C17H17NO/c19-17-13-7-3-4-8-15(13)18-16-12(9-10-14(16)17)11-5-1-2-6-11/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,19)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C(=C4CCCC4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.354
- 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 · 7976385
Mitochondrial Fusion
Dataset #19 · 7976385