Molecule card · MolClass #25176

103630534

103630534: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 103630534Liver Toxcicity · compound_name
MolClass ID: 25176
InChIKey: WKZUQOQLOHMCQC-XHJBQRPKSA-N
Canonical SMILES: CN(C)C2C(=O)C(=C(N)O)C(=O)C3(O)(C(=O)C4=C(O)c1c(O)ccc(c1C(C)(O)C4(CC23))Cl)
Standard InChI: InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)C=C3[CH]C4[CH][CH][CH]CC4CC3C2

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.

24867497#9423
24867500#9459
24867511#9487
6603936#9787
103567082#25213

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.88 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.739; 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 · 103630534