Molecule card · MolClass #24784
C066-2038
C066-2038: 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
- C066-2038Compound aggregation · compound_name
- MolClass ID
- 24784
- InChIKey
- GPOBIWIPHIHVQI-UHFFFAOYSA-N
- Canonical SMILES
- CCN(c1ccccc1)C(=O)c4cc3C(=O)Oc2ccccc2c3s4
- Standard InChI
- InChI=1S/C20H15NO3S/c1-2-21(13-8-4-3-5-9-13)19(22)17-12-15-18(25-17)14-10-6-7-11-16(14)24-20(15)23/h3-12H,2H2,1H3
- Stored Murcko scaffold
- [N]([CH]c1sc-2c([CH]Oc3ccccc32)c1)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.112
- 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 · C066-2038