Molecule card · MolClass #25197
103589705
103589705: 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
- 103589705Liver Toxcicity · compound_name
- MolClass ID
- 25197
- InChIKey
- FRPJXPJMRWBBIH-RBRWEJTLSA-N
- Canonical SMILES
- CC23(CCC1c4ccc(cc4(CCC1C3(CCC2(O))))OC(=O)N(CCCl)CCCl)
- Standard InChI
- InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3C2CCC4CCCC43
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 00900#450
- LOPAC 01056#671
- Estradiol-17 beta#1411
- Ethynylestradiol 3-methyl ether#1781
- Estriol#1927
- ESTRADIOL VALERATE#2069
- ESTRADIOL METHYL ETHER#2275
- 72-33-3#4989
- 57-63-6#5821
- 100772-18-7#6964
- 50-27-1#7196
- 50-27-1#8921
- 50-28-2#8922
- 57-63-6#8937
- 24867508#9388
- 907417#11980
- 1588046#15689
- 1033761#16484
- HMDB00380#23983
- 103558416#25219
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.735
- 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.
Liver Toxcicity
Dataset #17 · 103589705