Structure of molecule 12949

Molecule card · MolClass #12949

1916979

1916979: 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

MolClass ID
12949
InChIKey
CELJVGCWUGEGOT-UHFFFAOYSA-N
Canonical SMILES
COc2ccc(CCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])cc2
Standard InChI
InChI=1S/C16H15N3O6/c1-25-15-4-2-11(3-5-15)6-7-17-16(20)12-8-13(18(21)22)10-14(9-12)19(23)24/h2-5,8-10H,6-7H2,1H3,(H,17,20)
Stored Murcko scaffold
c1ccc(cc1)[CH]NCCc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
124.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.307 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.817
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1916979