Molecule card · MolClass #24594

0422-0061

0422-0061: 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

Imported compound names: 0422-0061Compound aggregation · compound_name
MolClass ID: 24594
InChIKey: YRTJECXIDOZGAQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc2ccc(c3cccnc23)Br
Standard InChI: InChI=1S/C16H13BrN2O2S/c1-11-4-6-12(7-5-11)22(20,21)19-15-9-8-14(17)13-3-2-10-18-16(13)15/h2-10,19H,1H3
Stored Murcko scaffold: n1cccc2cccc(NSc3ccccc3)c12

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.

COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1#151001
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cccc2cccnc12#151020
Clc1cc(Cl)c(cc1Cl)S(=O)(=O)Nc1cccc2cccnc12#154196

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.053; 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.

Compound aggregation
Dataset #16 · 0422-0061