Molecule card · MolClass #2742
101489-26-3
101489-26-3: 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
- 2742
- InChIKey
- PRRQIVLVKMGUEC-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cccc3Oc4cc5OC1OCCC1c5(c(O)c4(C(=O)c23))
- Standard InChI
- InChI=1S/C17H12O6/c18-8-2-1-3-9-13(8)16(20)14-11(22-9)6-10-12(15(14)19)7-4-5-21-17(7)23-10/h1-3,6-7,17-19H,4-5H2
- Stored Murcko scaffold
- O1c2ccccc2[CH]c3cc4c(OC5OCCC45)cc13
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.
No other molecules currently have this stored scaffold.
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
- 312.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.986
- 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 · 101489-26-3