Molecule card · MolClass #3781
58086-32-1
58086-32-1: 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
- 3781
- InChIKey
- LUYWSOJMHNKPHM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2cccc1Oc5c(C(=O)c12)c(cc4OC3OC=CC3c45)OC
- Standard InChI
- InChI=1S/C20H14O7/c1-23-12-8-13-15(10-6-7-25-20(10)27-13)18-16(12)17(21)14-9(19(22)24-2)4-3-5-11(14)26-18/h3-8,10,20H,1-2H3
- 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.
- 22897-08-1#3898
- NOCAS_M104#4224
- 30461-65-5#4286
- NOCAS_M38#7012
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.99
- 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 · 58086-32-1