Molecule card · MolClass #6645

103-17-3

103-17-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 6645
InChIKey: ZHLKXBJTJHRTTE-UHFFFAOYSA-N
Canonical SMILES: c1cc(ccc1CSc2ccc(cc2)Cl)Cl
Standard InChI: InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2
Stored Murcko scaffold: S(c1ccccc1)Cc2ccccc2

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.

17410650#48422
22412204#48476
KM 05854#54475
SEW 05461#59689
JP 00414#80496
KM 05872#80522
RJF 01611#80647
PD 00794#81125
PD 00795#81126
S 10385#81269
S 11817#81278
S 12686#81290
S 13384#81296
S 14251#81302
S 14818#81311
SPB 04386#81398

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.191 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.453; 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 · 103-17-3
Ames Categorization
Dataset #6 · 103-17-3