Molecule card · MolClass #8572

2425-85-6

2425-85-6: 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: 8572
InChIKey: ZLFVRXUOSPRRKQ-VHEBQXMUSA-N
Canonical SMILES: Cc3ccc(N=Nc2c(O)ccc1ccccc12)c(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3/b19-18+
Stored Murcko scaffold: N(=Nc1cccc2ccccc12)c3ccccc3

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.

5858-81-1#2454
842-07-9#2488
6358-53-8#2758
85-84-7#2788
5850-89-5#2836
39781-21-0#3148
84030-17-1#3723
25956-17-6#3806
607-59-0#3961
2646-17-5#4517
31969-03-6#4719
85-82-5#5054
1934-20-9#5069
1229-55-6#5299
633-96-5#5888
523-44-4#5985
6756-41-8#6544
3761-53-3#6623
27969-93-3#6912
50880-65-4#6919

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.329; 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 · 2425-85-6