Molecule card · MolClass #29397
858212
858212: 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
- 858212Antifungal Pump Inhibitors · compound_name858212Mitochondrial Fusion · compound_name
- MolClass ID
- 29397
- InChIKey
- VZSSZJYATKYRAM-NTCAYCPXSA-N
- Canonical SMILES
- CC(C)(O)C=C2Oc1ccccc1C2N3CCCCC3
- Standard InChI
- InChI=1S/C17H23NO2/c1-17(2,19)12-15-16(18-10-6-3-7-11-18)13-8-4-5-9-14(13)20-15/h4-5,8-9,12,16,19H,3,6-7,10-11H2,1-2H3/b15-12+
- Stored Murcko scaffold
- O1[CH]C(c2ccccc12)N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.48
- 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 · 858212
Mitochondrial Fusion
Dataset #19 · 858212