Molecule card · MolClass #3195

2580-78-1

2580-78-1: 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: 3195
InChIKey: VGPIJNLQDSYRBZ-UHFFFAOYSA-N
Canonical SMILES: Nc2c(cc(Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O)c3C(=O)c4ccccc4(C(=O)c23))S(=O)(=O)O
Standard InChI: InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)
Stored Murcko scaffold: c1ccc(cc1)Nc2cccc3cc4ccccc4cc32

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.

81-48-1#3858
4947-27-7#5086
4403-90-1#7353
3246414#9970
272572#11178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 249.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.834; 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 · 2580-78-1