Molecule card · MolClass #4485

100757-60-6

100757-60-6: 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

MolClass ID: 4485
InChIKey: WWTKOCFTVBUGIJ-UHFFFAOYSA-N
Canonical SMILES: c1ccc2c(c1)cc3ccc4ccc(CCl)c5ccc2c3c45
Standard InChI: InChI=1S/C21H13Cl/c22-12-16-8-6-13-5-7-15-11-14-3-1-2-4-17(14)19-10-9-18(16)20(13)21(15)19/h1-11H,12H2
Stored Murcko scaffold: c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.782 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.875; 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.

Toxicity Benchmark
Dataset #5 · 100757-60-6
Ames Categorization
Dataset #6 · 100757-60-6