Molecule card · MolClass #8855

2610-11-9

2610-11-9: 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: 8855
InChIKey: IGXZMQCLUNTWCC-HSBKYFPUSA-N
Canonical SMILES: O=C(Nc1ccc4c(c1)cc(c(N=Nc2ccc(cc2)N=Nc3ccc(cc3)S(=O)(=O)O)c4(O))S(=O)(=O)O)c5ccccc5
Standard InChI: InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-33+
Stored Murcko scaffold: N(=Nc1ccc(N=Nc2ccc3cc(ccc3c2)N[CH]c4ccccc4)cc1)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.

No other molecules currently have this stored scaffold.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 631.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.277; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 2610-11-9