Molecule card · MolClass #28526
17510461
17510461: 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
- 17510461Antifungal Pump Inhibitors · compound_name17510461Mitochondrial Fusion · compound_name
- MolClass ID
- 28526
- InChIKey
- XYHDOOKVEKKVFS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3C(=O)c1ccccc1c4cccc2c34
- Standard InChI
- InChI=1S/C18H12O/c1-11-9-10-16-17-12(11)7-4-8-14(17)13-5-2-3-6-15(13)18(16)19/h2-10H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)cc3cccc4cccc2c43
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.
- 3688-79-7#3021
- 16306-16-4#3279
- 69658-13-5#3427
- 82-05-3#3792
- 69658-14-6#6045
- 69658-17-9#7442
- 226105#11186
- 1980404#17691
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.197
- 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 · 17510461
Mitochondrial Fusion
Dataset #19 · 17510461