Molecule card · MolClass #25253

103498411

103498411: 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: 103498411Liver Toxcicity · compound_name
MolClass ID: 25253
InChIKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(N(C)C)C1(CCC1)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2CCC2

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.

17388359#51243
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl#156072

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.171; 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 · 103498411