Molecule card · MolClass #7012
NOCAS_M38
NOCAS_M38: 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
- 7012
- InChIKey
- RSPJLZQIZABVSE-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(O)c4C(=O)c5c(cc2OC1OC=CC1c2c5(Oc4(c3(OC))))OC
- Standard InChI
- InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3
- Stored Murcko scaffold
- O1C=CC2c3c(OC12)ccc4[CH]c5ccccc5Oc43
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.
- 58086-32-1#3781
- 22897-08-1#3898
- NOCAS_M104#4224
- 30461-65-5#4286
- 58086-32-1#7890
- 30461-65-5#8453
- 22897-08-1#8992
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.21
- 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 · NOCAS_M38
Ames Categorization
Dataset #6 · 65176-75-2