Molecule card · MolClass #24986
C677-0085
C677-0085: 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
- C677-0085Compound aggregation · compound_name
- MolClass ID
- 24986
- InChIKey
- NLYMBJBXMDEBPP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3c(Cc2cccn2(C))nnc3SCC(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C23H23N5OS/c1-17-10-12-19(13-11-17)28-21(15-20-9-6-14-27(20)2)25-26-23(28)30-16-22(29)24-18-7-4-3-5-8-18/h3-14H,15-16H2,1-2H3,(H,24,29)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]Nc2ccccc2)-c3ccccc3)Cc4ccc[nH]4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 90.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.457
- 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 · C677-0085