Structure of molecule 24480

Molecule card · MolClass #24480

C285-0046

C285-0046: 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
C285-0046Compound aggregation · compound_name
MolClass ID
24480
InChIKey
DMSZQDRYZMKMNJ-LCYFTJDESA-N
Canonical SMILES
O=C3Nc1ccccc1C3(=CNc2ccc(cc2)[N+](=O)[O-])
Standard InChI
InChI=1S/C15H11N3O3/c19-15-13(12-3-1-2-4-14(12)17-15)9-16-10-5-7-11(8-6-10)18(20)21/h1-9,16H,(H,17,19)/b13-9-
Stored Murcko scaffold
c1ccc(cc1)NC=C2[CH]Nc3ccccc23

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
281.267 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.577
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 · C285-0046