Molecule card · MolClass #13610
1682136
1682136: 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
- 13610
- InChIKey
- FMQVRTXNLYUIGY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)N2CCN(CC2)Cc3cccc(c3Cl)Cl
- Standard InChI
- InChI=1S/C17H18Cl2N2/c18-16-8-4-5-14(17(16)19)13-20-9-11-21(12-10-20)15-6-2-1-3-7-15/h1-8H,9-13H2
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN(Cc3ccccc3)CC2
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.
- 49669540#34379
- 14740054#51499
- COc1ccccc1N1CCN(CC1)Cc1ccc(F)cc1#154535
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.436
- 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 · 1682136