Molecule card · MolClass #17771
3024221
3024221: 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
- 17771
- InChIKey
- ZRWIIVQZFBKGFP-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(N)CC(=O)NC1SC(C)C(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C16H18N4O2S/c1-3-9-20-13(17)10-14(21)19-16(20)23-11(2)15(22)18-12-7-5-4-6-8-12/h3-8,10-11H,1,9,17H2,2H3,(H,18,22)
- Stored Murcko scaffold
- N=1[CH]C=CNC1SC[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.338
- 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 · 3024221