Molecule card · MolClass #12696

1915208

1915208: 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: 12696
InChIKey: BEZJGFOFZTUKKT-OVCLIPMQSA-N
Canonical SMILES: O=C(C=Cc1ccc(cc1)[N+](=O)[O-])c2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C21H15NO3/c23-21(15-8-16-6-13-20(14-7-16)22(24)25)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-15H/b15-8+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]c2ccc(cc2)-c3ccccc3

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.

2453-44-3#6990
2453-44-3#8116

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 60.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.544; 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 · 1915208