Molecule card · MolClass #25092

104240363

104240363: 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: 104240363Liver Toxcicity · compound_name
MolClass ID: 25092
InChIKey: YHDPWEWZPGTMMU-XXZPYRQZSA-N
Canonical SMILES: CN(C)C3C(=O)C(=C(O)NCN1CCCC1)C(=O)C4(O)(C(=O)C5=C(O)c2c(O)cccc2C(C)(O)C5(CC34))
Standard InChI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)C=C3[CH]C4[CH]C(=CNCN5CCCC5)[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.076; 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 · 104240363