Molecule card · MolClass #8852

2429-82-5

2429-82-5: 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: 8852
InChIKey: IRGWFPQSVKCDEC-FMWAKIAMSA-N
Canonical SMILES: Nc4ccc5cc(c(N=Nc1ccc(cc1)c2ccc(cc2)N=Nc3ccc(O)c(c3)C(=O)O)c(O)c5(c4))S(=O)(=O)O
Standard InChI: InChI=1S/C29H21N5O7S/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41)/b33-31+,34-32+
Stored Murcko scaffold: N(=Nc1ccc(cc1)-c2ccc(N=Nc3ccc4ccccc4c3)cc2)c5ccccc5

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.

2429-82-5#4655

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 583.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.473; 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.

Ames Categorization
Dataset #6 · 2429-82-5