Molecule card · MolClass #24360

1951-2583

1951-2583: 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: 1951-2583Compound aggregation · compound_name
MolClass ID: 24360
InChIKey: INQAQRXOEPXZGQ-LGUFXXKBSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)NN=C2C(C)=NN(C2(=O))c3nc(cs3)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C21H17ClN6O2S/c1-12-19(26-25-17-9-7-16(8-10-17)23-13(2)29)20(30)28(27-12)21-24-18(11-31-21)14-3-5-15(22)6-4-14/h3-11,25H,1-2H3,(H,23,29)/b26-19+
Stored Murcko scaffold: N1=CC(=NNc2ccccc2)[CH]N1c3nc(cs3)-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.

1922940#13683
1922941#13684
1951322#17885
1652-1211#24339
1951-2578#24381

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.918 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.622; 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 · 1951-2583