Molecule card · MolClass #25266

103456780

103456780: 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: 103456780Liver Toxcicity · compound_name
MolClass ID: 25266
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)O)c1ccc(c(c1)Cl)N2CC=CC2
Standard InChI: InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)
Stored Murcko scaffold: c1ccc(cc1)N2CC=CC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.004; 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 · 103456780