Molecule card · MolClass #12439
1912798
1912798: 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
- 12439
- InChIKey
- BHJHJBVNUSBAPD-QGOAFFKASA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=NNC(=O)Cc2ccccc2
- Standard InChI
- InChI=1S/C17H19N3O/c1-20(2)16-10-8-15(9-11-16)13-18-19-17(21)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,19,21)/b18-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]Cc2ccccc2
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.
- 1917106#12959
- COC(C(=O)NN=Cc1ccc(Cl)cc1Cl)c1ccccc1#152237
- COC(C(=O)NN=Cc1ccc(Cl)cc1)c1ccccc1#152320
- OC(C(=O)NN=Cc1cc(O)c(Br)cc1Br)c1ccccc1#152400
- COC(C(=O)NN=Cc1ccc(OC)cc1)c1ccccc1#152629
- COc1ccc(C=NNC(=O)C(O)c2ccccc2)cc1Cl#152661
- Clc1cccc(C=NNC(=O)Cc2ccccc2)c1#152676
- Oc1ccc(Cl)cc1C=NNC(=O)Cc1ccccc1#152685
- OC(C(=O)NN=Cc1cccc(Cl)c1Cl)c1ccccc1#153267
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.064
- 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 · 1912798