Molecule card · MolClass #24579
C336-0054
C336-0054: 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
- C336-0054Compound aggregation · compound_name
- MolClass ID
- 24579
- InChIKey
- XLCHXLRJRNTOAX-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC=CC2=NC(=CC(=O)N12)CSC6=Nc3ccccc3C5=NC(c4ccccc4)C(=O)N56
- Standard InChI
- InChI=1S/C26H19N5O2S/c1-16-8-7-13-21-27-18(14-22(32)30(16)21)15-34-26-28-20-12-6-5-11-19(20)24-29-23(25(33)31(24)26)17-9-3-2-4-10-17/h2-14,23H,15H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2C3=NC([CH]N3C1SCC=4N=C5C=CC=CN5[CH]C4)c6ccccc6
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
- 7
- 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
- 103 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.44
- 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 · C336-0054