Molecule card · MolClass #4286
30461-65-5
30461-65-5: 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
- 4286
- InChIKey
- RQQOEIJLJPCYJR-UHFFFAOYSA-N
- Canonical SMILES
- Oc4cccc5Oc3c(c(O)cc2OC1OC=CC1c23)C(=O)c45
- Standard InChI
- InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H
- 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
- 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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.327
- 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 · 30461-65-5