Molecule card · MolClass #6891

112368-27-1

112368-27-1: 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

MolClass ID: 6891
InChIKey: DBVTYZAKWMZOJQ-UHFFFAOYSA-N
Canonical SMILES: O=C1CCC(=O)N1c2ccc(c(c2Cl)Cl)Cl
Standard InChI: InChI=1S/C10H6Cl3NO2/c11-5-1-2-6(10(13)9(5)12)14-7(15)3-4-8(14)16/h1-2H,3-4H2
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC[CH]2

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.

27746-63-0#2676
6943-00-6#3057
24096-53-5#4678
15386-58-0#4999
17412038#37091
866015#44272
842445#44291
4255022#45812
7974649#48385

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.604; 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 · 112368-27-1