Molecule card · MolClass #24858

K781-5406

K781-5406: 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: K781-5406Compound aggregation · compound_name
MolClass ID: 24858
InChIKey: AJWLWIORGIPLLL-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Sc2ccc(cc2)Br
Standard InChI: InChI=1S/C16H15BrN2O3S/c1-10(2)18-16(20)11-3-8-15(14(9-11)19(21)22)23-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H,18,20)
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.195; 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.

Compound aggregation
Dataset #16 · K781-5406