Molecule card · MolClass #25386

103198077

103198077: 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: 103198077Liver Toxcicity · compound_name
MolClass ID: 25386
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Canonical SMILES: CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc2ccccc2)NC(=O)COc3c(C)cccc3(C))N4CCCNC4(=O)
Standard InChI: InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Stored Murcko scaffold: O(c1ccccc1)C[CH]NC(Cc2ccccc2)CCC(N[CH]CN3[CH]NCCC3)Cc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 120 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 628.802 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.84; 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 · 103198077