Molecule card · MolClass #24392
3720-3614
3720-3614: 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
- 3720-3614Compound aggregation · compound_name
- MolClass ID
- 24392
- InChIKey
- INHMRZVCXXHWMR-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(C=C1C(=O)NC(NC1(=O))=S)c2ccccc23
- Standard InChI
- InChI=1S/C14H11N3O2S/c1-17-7-8(9-4-2-3-5-11(9)17)6-10-12(18)15-14(20)16-13(10)19/h2-7H,1H3,(H2,15,16,18,19,20)
- Stored Murcko scaffold
- c1ccc2c(c[nH]c2c1)C=C3[CH]N[CH]N[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.318
- 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 · 3720-3614