Molecule card · MolClass #18338

1946727

1946727: 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: 18338
InChIKey: HIVUSBBFSDYUEH-OQLLNIDSSA-N
Canonical SMILES: COc3ccc(C=C1C=C(OC1(=O))c2ccc(C)cc2)cc3[N+](=O)[O-]
Standard InChI: InChI=1S/C19H15NO5/c1-12-3-6-14(7-4-12)18-11-15(19(21)25-18)9-13-5-8-17(24-2)16(10-13)20(22)23/h3-11H,1-2H3/b15-9+
Stored Murcko scaffold: O1[CH]C(=Cc2ccccc2)C=C1c3ccccc3

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.

SEW 04443#65445
O=C1OC(c2ccccc2)=CC1=Cc1ccccc1#150875
COc1cc(ccc1O)C=c1cc(oc1=O)c1ccc(Br)cc1#153538

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.07; 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.

Auto-fluorescence Prediction
Dataset #13 · 1946727