Molecule card · MolClass #24885
0782-6811
0782-6811: 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
- Imported compound names
- 0782-6811Compound aggregation · compound_name
- MolClass ID
- 24885
- InChIKey
- RPTRLIIPLCIWJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1)c2ccccc2Cl
- Standard InChI
- InChI=1S/C12H9ClN2O/c13-11-6-2-1-5-10(11)12(16)15-9-4-3-7-14-8-9/h1-8H,(H,15,16)
- Stored Murcko scaffold
- n1cccc(c1)N[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.
- 24826743#43370
- 24817953#45168
- 17517074#45438
- 24818426#45449
- 22410064#45499
- 22408444#48846
- CCN(CC)c1ccc(NC(=O)c2c(F)cccc2F)c(n1)N(CC)CC#154910
- Clc1cccc(C(=O)Nc2cccnc2)c1Cl#154993
- COc1ccc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cn1#154994
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.666 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.363
- 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.
Compound aggregation
Dataset #16 · 0782-6811