Molecule card · MolClass #2627
128753-90-2
128753-90-2: 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
- 2627
- InChIKey
- XSANFBSYZNAWSA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccc2c(c1)OC3(C)(OOC23(C))
- Standard InChI
- InChI=1S/C12H12O5/c1-7(13)14-8-4-5-9-10(6-8)15-12(3)11(9,2)16-17-12/h4-6H,1-3H3
- Stored Murcko scaffold
- O1OC2c3ccccc3OC12
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.
- 128753-91-3#2952
- 128753-94-6#3171
- 128753-93-5#4207
- 33973-15-8#4554
- 128753-87-7#4621
- 128753-86-6#4660
- 128753-96-8#4687
- 128753-88-8#4947
- 128753-95-7#5071
- 128753-83-3#5183
- 128753-82-2#6468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.94
- 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.
Toxicity Benchmark
Dataset #5 · 128753-90-2