Molecule card · MolClass #25312

103771488

103771488: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103771488Liver Toxcicity · compound_name
MolClass ID: 25312
InChIKey: FABUFPQFXZVHFB-PVYNADRNSA-N
Canonical SMILES: CC1CCCC3(C)(OC3(CC(NC(=O)CC(O)C(C)(C)C(=O)C(C)C1(O))C(C)=Cc2csc(C)n2))
Standard InChI: InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Stored Murcko scaffold: n1cscc1C=CC2N[CH]CCC[CH]CCCCCCC3OC3C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.7 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.607; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103771488