Molecule card · MolClass #3385
95791-46-1
95791-46-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3385
- InChIKey
- LVKLJLYFIFXBKM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)ccc4c2ccccc2c(cc34)Cl
- Standard InChI
- InChI=1S/C18H11Cl/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c4ccccc4ccc23
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.
- Chrysene-1,4-quinone#1754
- 37515-51-8#2620
- 3697-24-3#2936
- 67411-86-3#2982
- 63019-40-9#3205
- 63019-39-6#3518
- 103088-83-1#3895
- 218-01-9#3950
- 3351-28-8#4471
- 1705-85-7#4634
- 63019-38-5#4723
- 3351-32-4#4879
- 52171-92-3#5260
- 86827-66-9#5508
- 2304-83-8#5612
- 3351-31-3#5901
- 789-47-9#6014
- 100924-64-9#6129
- 65945-06-4#6269
- 84498-34-0#6397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.442
- 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 · 95791-46-1
Ames Categorization
Dataset #6 · 95791-46-1