Molecule card · MolClass #4351

96-69-5

96-69-5: 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: 4351
InChIKey: HXIQYSLFEXIOAV-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)c(cc1Sc2cc(c(O)cc2(C))C(C)(C)C)C(C)(C)C
Standard InChI: InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3
Stored Murcko scaffold: S(c1ccccc1)c2ccccc2

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.

Dapsone#1372
77-46-3#2682
1135-14-4#2695
80-07-9#2704
21229-99-2#2795
844-26-8#2937
97-18-7#3017
116505-02-3#3221
130040-14-1#4845
54818-87-0#5294
139-65-1#5434
565-20-8#5630
116-29-0#5691
83504-80-7#6087
97-24-5#6125
80-09-1#6430
4568-36-9#7097
101-59-7#8142
952-97-6#8313
6603614#9861

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.069; 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 · 96-69-5
Ames Categorization
Dataset #6 · 96-69-5