Molecule card · MolClass #25108

104234154

104234154: 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: 104234154Liver Toxcicity · compound_name
MolClass ID: 25108
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Canonical SMILES: CN1CCC(C(O)C1)c3c(O)cc(O)c2C(=O)C=C(Oc23)c4ccccc4Cl
Standard InChI: InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
Stored Murcko scaffold: O1C(=C[CH]c2cccc(c12)C3CCNCC3)c4ccccc4

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: 5; 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: 90.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.841 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.697; 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 · 104234154