Molecule card · MolClass #3042
2798-25-6
2798-25-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3042
- InChIKey
- JDIORNFCMMYMLF-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(O)c2C(=O)c3c(O)ccc(O)c3(Oc2(c1))
- Standard InChI
- InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]c3ccccc13
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.
- 2-METHOXYXANTHONE#2068
- 2-HYDROXYXANTHONE#2118
- 21811-73-4#2501
- 3722-54-1#2858
- 491-64-5#2873
- 5557-27-7#3319
- 13379-35-6#4182
- 437-50-3#4186
- 529-49-7#6732
- 2980-32-7#7117
- 112022-08-9#7124
- 5381614#9884
- 1915319#12739
- 49826105#27634
- 26657876#30337
- 17504672#36818
- 24792189#46136
- Oc1ccc2Oc3ccc(O)cc3C(=O)c2c1#152735
- CCOC(=O)c1ccc2Oc3ccc(O)cc3C(=O)c2c1#154325
- O=C1c2ccccc2Oc2ccccc12#155583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.732
- 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 · 2798-25-6
Ames Categorization
Dataset #6 · 2798-25-6