Molecule card · MolClass #24911
3448-7252
3448-7252: 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
- 3448-7252Compound aggregation · compound_name
- MolClass ID
- 24911
- InChIKey
- MLJHRAQMSVTPDW-UHFFFAOYSA-N
- Canonical SMILES
- Cn1ccnc1SCC(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C12H13N3OS/c1-15-8-7-13-12(15)17-9-11(16)14-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,16)
- Stored Murcko scaffold
- n1cc[nH]c1SC[CH]Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.491
- 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 · 3448-7252