Molecule card · MolClass #4621
128753-87-7
128753-87-7: 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
- 4621
- InChIKey
- AMBRBRILSDZRQV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc2OC3(C)(OOC3(C)(c12))
- Standard InChI
- InChI=1S/C11H12O4/c1-10-9-7(12-3)5-4-6-8(9)13-11(10,2)15-14-10/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.
- 128753-90-2#2627
- 128753-91-3#2952
- 128753-94-6#3171
- 128753-93-5#4207
- 33973-15-8#4554
- 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.07
- 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 · 128753-87-7