Molecule card · MolClass #28435
857964
857964: 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
- 857964Antifungal Pump Inhibitors · compound_name857964Mitochondrial Fusion · compound_name
- MolClass ID
- 28435
- InChIKey
- WAATWOCHYDDSSV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CCCCC1)C2(O)(CC(ON2)c3ccccc3)
- Standard InChI
- InChI=1S/C16H23NO2/c1-15(10-6-3-7-11-15)16(18)12-14(19-17-16)13-8-4-2-5-9-13/h2,4-5,8-9,14,17-18H,3,6-7,10-12H2,1H3
- Stored Murcko scaffold
- O1NC(CC1c2ccccc2)C3CCCCC3
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.
- 857999#36631
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.454
- 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 · 857964
Mitochondrial Fusion
Dataset #19 · 857964