Molecule card · MolClass #12060
3552037
3552037: 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
- 12060
- InChIKey
- NGEFYNPFTYPFDB-LZYBPNLTSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NN=CC2CCCNC2Cl
- Standard InChI
- InChI=1S/C13H10ClN3O2/c14-12-9(4-3-7-15-12)8-16-17-13(19)10-5-1-2-6-11(10)18/h1-8,18H,(H,17,19)/b16-8+
- Stored Murcko scaffold
- n1cccc(c1)C=NN[CH]c2ccccc2
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.
- Oc1ccc(Br)cc1C(=O)NN=Cc1cccnc1#153107
- Oc1c(Br)cc(Br)cc1C(=O)NN=Cc1cccnc1#153127
- COc1ccc(cc1)C(=O)NN=Cc1cccnc1#153145
- Oc1ccccc1C(=O)NN=Cc1cccnc1#153151
- Oc1ccc(cc1)C(=O)NN=Cc1cccnc1#153154
- [O-][N+](=O)c1cccc(c1)C(=O)NN=Cc1cccnc1#153160
- CC(=NNC(=O)c1ccc(cc1)C(C)(C)C)c1cccnc1#153163
- Fc1cccc(c1)C(=O)NN=Cc1cccnc1#153164
- [O-][N+](=O)c1ccc(cc1)C(=O)NN=Cc1cccnc1#153167
- Clc1ccc(cc1Cl)C(=O)NN=Cc1cccnc1#153176
- CC(=NNC(=O)c1c(Cl)cc(Cl)cc1Cl)c1cccnc1#153186
- COc1ccccc1C(=O)NN=C(C)c1cccnc1#153195
- O=C(NN=Cc1cccnc1)c1ccccc1#153198
- CC(=NNC(=O)c1ccc(O)cc1O)c1cccnc1#153204
- CN(C)c1ccc(cc1)C(=O)NN=C(C)c1cccnc1#153226
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3552037