Molecule card · MolClass #2550

5102-83-0

5102-83-0: 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: 2550
InChIKey: IAFBRPFISOTXSO-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(NC(=O)C(N=Nc1ccc(cc1Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc2ccc(C)cc2(C))c(c3)Cl)C(C)=O)c(C)c4
Standard InChI: InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)
Stored Murcko scaffold: N(=NC[CH]Nc1ccccc1)c2ccc(cc2)-c3ccc(N=NC[CH]Nc4ccccc4)cc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 685.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.154; 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 · 5102-83-0