Molecule card · MolClass #3638

23102-68-3

23102-68-3: 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: 3638
InChIKey: RIFXIBQABYTNNQ-UHFFFAOYSA-N
Canonical SMILES: c2c3c1cscc1C4OC4(c3(cs2))
Standard InChI: InChI=1S/C10H6OS2/c1-5-6-2-13-4-8(6)10-9(11-10)7(5)3-12-1/h1-4,9-10H
Stored Murcko scaffold: O1C2c3cscc3-c4cscc4C12

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.

No other molecules currently have this stored scaffold.

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 206.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.032; 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 · 23102-68-3
Ames Categorization
Dataset #6 · 23102-68-3