Molecule card · MolClass #30586
860006
860006: 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
- 860006Antifungal Pump Inhibitors · compound_name860006Mitochondrial Fusion · compound_name
- MolClass ID
- 30586
- InChIKey
- BBNWURQUIAKTKC-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NCC(COCC1CC=CCC1)O2
- Standard InChI
- InChI=1S/C11H17NO3/c13-11-12-6-10(15-11)8-14-7-9-4-2-1-3-5-9/h1-2,9-10H,3-8H2,(H,12,13)
- Stored Murcko scaffold
- O1[CH]NCC1COCC2CC=CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.447
- 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 · 860006
Mitochondrial Fusion
Dataset #19 · 860006