Molecule card · MolClass #24619
1683-0613
1683-0613: 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
- 1683-0613Compound aggregation · compound_name
- MolClass ID
- 24619
- InChIKey
- MRQJJEURGRLDSP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c(C(=O)OCC)sc3(NC(=O)C(C(C)C)N1C(=O)c2ccccc2(C1(=O)))
- Standard InChI
- InChI=1S/C24H26N2O7S/c1-6-32-23(30)16-13(5)18(24(31)33-7-2)34-20(16)25-19(27)17(12(3)4)26-21(28)14-10-8-9-11-15(14)22(26)29/h8-12,17H,6-7H2,1-5H3,(H,25,27)
- Stored Murcko scaffold
- s1cccc1N[CH]Cn2cc3ccccc3c2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.353
- 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 · 1683-0613