Molecule card · MolClass #27478
22411609
22411609: 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
- 22411609Antifungal Pump Inhibitors · compound_name22411609Mitochondrial Fusion · compound_name
- MolClass ID
- 27478
- InChIKey
- WKLZNTYMDOPBSE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)C3=NOC4C2CCC(C2)C34
- Standard InChI
- InChI=1S/C17H21NO/c1-9-6-10(2)14(11(3)7-9)16-15-12-4-5-13(8-12)17(15)19-18-16/h6-7,12-13,15,17H,4-5,8H2,1-3H3
- Stored Murcko scaffold
- N=1OC2C3CCC(C3)C2C1c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.904
- 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 · 22411609
Mitochondrial Fusion
Dataset #19 · 22411609