Molecule card · MolClass #24663
3289-1461
3289-1461: 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
- Imported compound names
- 3289-1461Compound aggregation · compound_name
- MolClass ID
- 24663
- InChIKey
- HTSKAEYAVNJKMB-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)Oc2ccc5c(c2)C(=O)N(c3ccc(cc3)Oc4ccccc4)C5(=O)
- Standard InChI
- InChI=1S/C27H17NO6/c29-25-23-15-14-22(34-20-10-6-17(7-11-20)27(31)32)16-24(23)26(30)28(25)18-8-12-21(13-9-18)33-19-4-2-1-3-5-19/h1-16H,(H,31,32)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)-n3cc4ccc(Oc5ccccc5)cc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.277
- 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.
Compound aggregation
Dataset #16 · 3289-1461