Molecule card · MolClass #11396

1913351

1913351: 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: 11396
InChIKey: SAHPFDXYNBAFCE-UHFFFAOYSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)S(=O)(=O)c2cccc(c2)N=[N+]=[N-]
Standard InChI: InChI=1S/C12H8N6O2S/c13-17-15-9-4-6-11(7-5-9)21(19,20)12-3-1-2-10(8-12)16-18-14/h1-8H
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
96-69-5#4351
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

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.092; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913351