Molecule card · MolClass #24818
C249-0126
C249-0126: 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
- C249-0126Compound aggregation · compound_name
- MolClass ID
- 24818
- InChIKey
- IQGRTTKOEXDUAE-JXAWBTAJSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N3C(=O)C(=Cc2ccccc2)N=C3SCC
- Standard InChI
- InChI=1S/C20H20N2O2S/c1-3-24-17-12-10-16(11-13-17)22-19(23)18(21-20(22)25-4-2)14-15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3/b18-14-
- Stored Murcko scaffold
- N1=CN([CH]C1=Cc2ccccc2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.45
- 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 · C249-0126