Molecule card · MolClass #16765
3010257
3010257: 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
- 16765
- InChIKey
- RCTQINMBQHWRCE-XHNCKOQMSA-N
- Canonical SMILES
- CC1CC2C(=O)C3OC3(C(O)C2(C(=O)O1))
- Standard InChI
- InChI=1S/C10H8O5/c1-3-2-4-5(10(13)14-3)7(12)9-8(15-9)6(4)11/h2,7-9,12H,1H3/t7-,8-,9+/m0/s1
- Stored Murcko scaffold
- O1C=CC=2[CH]C3OC3CC2[CH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.98
- 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 · 3010257