Molecule card · MolClass #24829
C336-0015
C336-0015: 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
- C336-0015Compound aggregation · compound_name
- MolClass ID
- 24829
- InChIKey
- MWKSGVONXNZURY-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)CSC5=Nc2ccccc2C4=NC(c3ccccc3)C(=O)N45
- Standard InChI
- InChI=1S/C26H22N4O3S/c1-2-33-19-14-12-18(13-15-19)27-22(31)16-34-26-28-21-11-7-6-10-20(21)24-29-23(25(32)30(24)26)17-8-4-3-5-9-17/h3-15,23H,2,16H2,1H3,(H,27,31)
- Stored Murcko scaffold
- N1=C(SC[CH]Nc2ccccc2)N3[CH]C(N=C3c4ccccc14)c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.683
- 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 · C336-0015