Molecule card · MolClass #26355
14731610
14731610: 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
- 14731610Antifungal Pump Inhibitors · compound_name14731610Mitochondrial Fusion · compound_name
- MolClass ID
- 26355
- InChIKey
- MQNHXOGHQWRLII-AQTBWJFISA-N
- Canonical SMILES
- CC(C)(C)CC(C)(C)N=C2C=C(O)OC12(CCCCC1)
- Standard InChI
- InChI=1S/C17H29NO2/c1-15(2,3)12-16(4,5)18-13-11-14(19)20-17(13)9-7-6-8-10-17/h11,19H,6-10,12H2,1-5H3/b18-13-
- Stored Murcko scaffold
- O1C=C[CH]C12CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.895
- 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 · 14731610
Mitochondrial Fusion
Dataset #19 · 14731610