Molecule card · MolClass #3591

106686-67-3

106686-67-3: 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: 3591
InChIKey: ITJOKKLWPNWBPQ-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Cc1ccccc1)N4C3c5ccccc5(c2ccccc2C34)
Standard InChI: InChI=1S/C21H17NO2S/c23-25(24,14-15-8-2-1-3-9-15)22-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21(20)22/h1-13,20-21H,14H2
Stored Murcko scaffold: S(N1C2c3ccccc3-c4ccccc4C12)Cc5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.436; 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 · 106686-67-3