Molecule card · MolClass #25032

8004-1260

8004-1260: 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

Imported compound names: 8004-1260Compound aggregation · compound_name
MolClass ID: 25032
InChIKey: LHOYRBRCQQNVEY-WRHQLWEMSA-N
Canonical SMILES: Oc3ccccc3(C=C(NC(=O)c1ccccc1)C(=O)NN=Cc2ccc(cc2)[N+](=O)[O-])
Standard InChI: InChI=1S/C23H18N4O5/c28-21-9-5-4-8-18(21)14-20(25-22(29)17-6-2-1-3-7-17)23(30)26-24-15-16-10-12-19(13-11-16)27(31)32/h1-15,28H,(H,25,29)(H,26,30)/b20-14-,24-15+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C(=Cc2ccccc2)N[CH]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.

1936-2266#24391
8001-9289#24436
8007-4133#25038

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.048; 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.

Compound aggregation
Dataset #16 · 8004-1260