Molecule card · MolClass #4150

1034-41-9

1034-41-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: HMDB01219Metabolite Likeness · compound_name
MolClass ID: 4150
InChIKey: MBEIHNKADVMCJM-UHFFFAOYSA-N
Canonical SMILES: OC1C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Standard InChI: InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H
Stored Murcko scaffold: C1C2C3C4CC5C3C1C5C24

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.

2385-85-5#7417
2385-85-5#8545

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.531; 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.

Toxicity Benchmark
Dataset #5 · 1034-41-9
Metabolite Likeness
Dataset #15 · HMDB01219