Molecule card · MolClass #13285

1918991

1918991: 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: 13285
InChIKey: VAFFZMJSLBXIPT-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=C2C(=O)Nc1ccc(cc12)[N+](=O)[O-])C4C3CCCCC34
Standard InChI: InChI=1S/C16H16N4O4/c21-15(13-9-3-1-2-4-10(9)13)19-18-14-11-7-8(20(23)24)5-6-12(11)17-16(14)22/h5-7,9-10,13H,1-4H2,(H,19,21)(H,17,18,22)
Stored Murcko scaffold: N(N[CH]C1C2CCCCC12)=C3[CH]Nc4ccccc34

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.485; 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 · 1918991