Molecule card · MolClass #7130

90421-84-4

90421-84-4: 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: 7130
InChIKey: YICRHFDUUYCIFX-UHFFFAOYSA-N
Canonical SMILES: O=C3c1ccccc1SN3(CC2CO2)
Standard InChI: InChI=1S/C10H9NO2S/c12-10-8-3-1-2-4-9(8)14-11(10)5-7-6-13-7/h1-4,7H,5-6H2
Stored Murcko scaffold: O1CC1CN2Sc3ccccc3[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.

No other molecules currently have this stored scaffold.

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 207.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.452; 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 · 90421-84-4