Structure of molecule 24898

Molecule card · MolClass #24898

2616-2036

2616-2036: 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
2616-2036Compound aggregation · compound_name
MolClass ID
24898
InChIKey
WAFVDTBHORAOJO-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCN(C)CC2
Standard InChI
InChI=1S/C14H17N3O5/c1-15-3-5-16(6-4-15)13(18)10-7-11(14(19)22-2)9-12(8-10)17(20)21/h7-9H,3-6H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)[CH]N2CCNCC2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
92.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.302 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.04
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 · 2616-2036