Molecule card · MolClass #15403
3035352
3035352: 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
- MolClass ID
- 15403
- InChIKey
- AWHHWIDILYVYBG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)NCc1cccs1)N2NCn3cccc3(C2(=O))
- Standard InChI
- InChI=1S/C14H14N4O2S/c1-10(13(19)15-8-11-4-3-7-21-11)18-14(20)12-5-2-6-17(12)9-16-18/h2-7,9-10H,8H2,1H3,(H,15,19)
- Stored Murcko scaffold
- N1=Cn2cccc2[CH]N1C[CH]NCc3sccc3
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
- 5
- 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
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.569
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3035352