Molecule card · MolClass #15961
1702515
1702515: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4251232Antifungal Pump Inhibitors · compound_name4251232Mitochondrial Fusion · compound_name
- MolClass ID
- 15961
- InChIKey
- KLSYDEQCWSRPKR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(NCC1CCCO1)C2(CCCCC2)O3
- Standard InChI
- InChI=1S/C14H21NO3/c16-13-9-12(15-10-11-5-4-8-17-11)14(18-13)6-2-1-3-7-14/h9,11,15H,1-8,10H2
- Stored Murcko scaffold
- O1[CH]C=C(NCC2OCCC2)C13CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.88
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1702515
Antifungal Pump Inhibitors
Dataset #18 · 4251232
Mitochondrial Fusion
Dataset #19 · 4251232