Molecule card · MolClass #17576
1953683
1953683: 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
- 17576
- InChIKey
- KYGOJTUQFGHOKL-UHFFFAOYSA-N
- Canonical SMILES
- COC12(CCC(CC1)C(O)(C#N)C2)
- Standard InChI
- InChI=1S/C10H15NO2/c1-13-9-4-2-8(3-5-9)10(12,6-9)7-11/h8,12H,2-6H2,1H3
- Stored Murcko scaffold
- C1CC2CCC1CC2
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.
- ZINC01675636#23798
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 181.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.227
- 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 · 1953683