Structure of molecule 24765

Molecule card · MolClass #24765

8005-7387

8005-7387: 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
8005-7387Compound aggregation · compound_name
MolClass ID
24765
InChIKey
WSTXCVJKSMHPCQ-FSJBWODESA-N
Canonical SMILES
COc4cc(cc(C=Nc1cccc(c1)c2nc3c(C)cccc3(o2))c4(O))[N+](=O)[O-]
Standard InChI
InChI=1S/C22H17N3O5/c1-13-5-3-8-18-20(13)24-22(30-18)14-6-4-7-16(9-14)23-12-15-10-17(25(27)28)11-19(29-2)21(15)26/h3-12,26H,1-2H3/b23-12+
Stored Murcko scaffold
N(=Cc1ccccc1)c2cccc(c2)-c3nc4ccccc4o3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
110.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.873
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 · 8005-7387