Molecule card · MolClass #3700

6223-35-4

6223-35-4: 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: 3700
InChIKey: VIZXMHCBZLGUET-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(C)c2c(c1)c(C)cc2S(=O)(=O)O
Standard InChI: InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18)
Stored Murcko scaffold: c1ccc-2cccc2cc1

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.

113393-59-2#4476
85-33-6#6413
124968882#25070
CC(C)C1=CC=C(C)C2=C(C=NNC(N)=S)C=C(C)C2=C1#154876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.468; 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 · 6223-35-4
Ames Categorization
Dataset #6 · 6223-35-4