Molecule card · MolClass #8772
4752-10-7
4752-10-7: 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
- 8772
- InChIKey
- ODCNAEMHGMYADO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)c(nnc2Cl)Cl
- Standard InChI
- InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
- Stored Murcko scaffold
- n1ncc2ccccc2c1
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.
- LOPAC 00942#535
- Todralazine hydrochloride#1755
- 484-23-1#2480
- 253-52-1#2593
- 521-31-3#2720
- 24953-56-8#3695
- 119-39-1#3773
- 5784-45-2#6838
- 78859-43-5#7380
- 2068115#16650
- 14722539#26118
- 24822129#26144
- 862751#26145
- 3713749#26290
- 857159#27319
- 24829532#28847
- 24795572#29808
- 3713615#38820
- 4242829#39563
- 4258683#40919
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.037 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.628
- 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.
Ames Categorization
Dataset #6 · 4752-10-7