Molecule card · MolClass #13734

1913730

1913730: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13734
InChIKey: ZWNHWIIWCRFOOW-OQLLNIDSSA-N
Canonical SMILES: COc1ccc(cc1)C=NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N4O5/c1-23-12-5-2-10(3-6-12)9-15-16-13-7-4-11(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3/b15-9+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ccccc2

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.

1913790#12505
1918812#13254
1918814#13255
1921201#13535
1922327#13605
1914112#13724
1922506#18035
1682-0205#24376
24822497#31434
24836365#48920
24789560#49651
22412356#49928
22411212#49952
14735158#51589
DP 02039#55523
KM 08102#57249
RDR 02549#66976
KM 08103#80539
DP 02040#80934
KM 09080#81096

View all molecules with this scaffold →

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.762; 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 · 1913730