Molecule card · MolClass #3152
125369-79-1
125369-79-1: 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
- 3152
- InChIKey
- DBLSUIBRQAEFNX-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(=CC=Cc1ccccc1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C17H12ClN/c18-17-11-9-15(10-12-17)16(13-19)8-4-7-14-5-2-1-3-6-14/h1-12H
- Stored Murcko scaffold
- c1ccc(cc1)C=CC=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.
- 125369-82-6#2619
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 23.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.191
- 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.
Toxicity Benchmark
Dataset #5 · 125369-79-1