Molecule card · MolClass #27403
24780502
24780502: 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
- 24780502Antifungal Pump Inhibitors · compound_name24780502Mitochondrial Fusion · compound_name
- MolClass ID
- 27403
- InChIKey
- GCQXUEHPSYDAAL-UHFFFAOYSA-N
- Canonical SMILES
- CC(NCC#Cc1ccccc1)C(O)c2ccccc2
- Standard InChI
- InChI=1S/C18H19NO/c1-15(18(20)17-12-6-3-7-13-17)19-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15,18-20H,14H2,1H3
- Stored Murcko scaffold
- C(#CCNCCc1ccccc1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.758
- 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 · 24780502
Mitochondrial Fusion
Dataset #19 · 24780502