Molecule card · MolClass #4337

2945-96-2

2945-96-2: 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: 4337
InChIKey: XEOHZCPNNCIHDP-UHFFFAOYSA-N
Canonical SMILES: COc4cc(N=Nc1ccc(N)cc1)c(C)cc4(N=Nc2c(O)c3cc(N)ccc3(cc2S(=O)(=O)O))
Standard InChI: InChI=1S/C24H22N6O5S/c1-13-9-20(21(35-2)12-19(13)28-27-17-7-5-15(25)6-8-17)29-30-23-22(36(32,33)34)10-14-3-4-16(26)11-18(14)24(23)31/h3-12,31H,25-26H2,1-2H3,(H,32,33,34)
Stored Murcko scaffold: N(=Nc1ccc(N=Nc2ccc3ccccc3c2)cc1)c4ccccc4

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.

2945-96-2#8813
ZINC17302822#23472

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.219; 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 · 2945-96-2