Molecule card · MolClass #24690
3772-6188
3772-6188: 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
- 3772-6188Compound aggregation · compound_name
- MolClass ID
- 24690
- InChIKey
- JRZBGFHJUKMXIK-UHFFFAOYSA-N
- Canonical SMILES
- Nc3c1cc4CCCCc4(nc1sc3(C(=O)Nc2ccccc2))
- Standard InChI
- InChI=1S/C18H17N3OS/c19-15-13-10-11-6-4-5-9-14(11)21-18(13)23-16(15)17(22)20-12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9,19H2,(H,20,22)
- Stored Murcko scaffold
- n1c2sc([CH]Nc3ccccc3)cc2cc4c1CCCC4
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.
- 3118234#16859
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.085
- 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 · 3772-6188