Molecule card · MolClass #13338
1919445
1919445: 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
- 13338
- InChIKey
- PYCZWBTZQZQFQN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(NC(=O)c2ccccc2)=S
- Standard InChI
- InChI=1S/C16H16N2OS/c1-11-8-9-14(10-12(11)2)17-16(20)18-15(19)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[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.
- 35367-38-5#2728
- 1917841#13082
- 17512243#50489
- 17505969#50653
- 17415481#50878
- S 03773#53489
- S 02850#80658
- CD 04311#80903
- S 03092#81230
- Fc1ccccc1NC(=S)NC(=O)c1ccccc1#152405
- CC(C)c1ccc(NC(=S)NC(=O)c2ccc(cc2)C(F)(F)F)cc1#154950
- FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1#156058
- FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl#156125
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.785
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1919445