Structure of molecule 8557

Molecule card · MolClass #8557

6471-49-4

6471-49-4: 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
8557
InChIKey
SOFRHZUTPGJWAM-CYYJNZCTSA-N
Canonical SMILES
COc4ccc(cc4(N=Nc2c(O)c(cc1ccccc12)C(=O)Nc3cccc(c3)[N+](=O)[O-]))[N+](=O)[O-]
Standard InChI
InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)/b27-26+
Stored Murcko scaffold
N(=Nc1cc([CH]Nc2ccccc2)cc3ccccc13)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
169.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
487.422 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.099
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 · 6471-49-4