Molecule card · MolClass #156481
Cl.NC(=N)Nc1ccc(Cl)cc1
Cl.NC(=N)Nc1ccc(Cl)cc1: molecular structure, identifiers, source datasets and 1 saved model results in MolClass.
0 source records · 1 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156481
- InChIKey
- RMFZXBDENVVLSL-UHFFFAOYSA-N
- Canonical SMILES
- Cl.ClC1=CC=C(C=C1)NC(=N)N
- Standard InChI
- InChI=1S/C7H8ClN3.ClH/c8-5-1-3-6(4-2-5)11-7(9)10;/h1-4H,(H4,9,10,11);1H
- Stored Murcko scaffold
- c1ccccc1
Registry normalization: IMPORTED_CDK_2_12. 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.
- LOPAC 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 61.9 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 206.073 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- 2.517
- CDK 2.12 · 2026-11-03
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.