Molecule card · MolClass #17712
1989243
1989243: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17712
- InChIKey
- WEPIVOPLCUGIQA-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)OC(C)C1C(=O)NCCCN2C(C)CCCC2(C)
- Standard InChI
- InChI=1S/C18H28N2O3/c1-12-11-16(21)23-15(4)17(12)18(22)19-9-6-10-20-13(2)7-5-8-14(20)3/h11,13-14H,5-10H2,1-4H3,(H,19,22)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]NCCCN2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.66
- 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 · 1989243