Structure of molecule 24758

Molecule card · MolClass #24758

8003-2182

8003-2182: 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
8003-2182Compound aggregation · compound_name
MolClass ID
24758
InChIKey
QIIZYHHFHURHPZ-UHFFFAOYSA-N
Canonical SMILES
O=C1c3cc4ccccc4(cc3(C(=O)N1c2ccc(cc2)[N+](=O)[O-]))
Standard InChI
InChI=1S/C18H10N2O4/c21-17-15-9-11-3-1-2-4-12(11)10-16(15)18(22)19(17)13-5-7-14(8-6-13)20(23)24/h1-10H
Stored Murcko scaffold
c1ccc(cc1)-n2cc3cc4ccccc4cc3c2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
80.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.284 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.858
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 · 8003-2182