Molecule card · MolClass #17585

1941195

1941195: 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: 17585
InChIKey: RPWYCEBUPDNVLU-UHFFFAOYSA-N
Canonical SMILES: COc3c(C1=CC(=O)N(C)C1(=O))c2C(=O)c4ccccc4(C(=O)c2n3(C))
Standard InChI: InChI=1S/C19H14N2O5/c1-20-12(22)8-11(18(20)25)13-14-15(21(2)19(13)26-3)17(24)10-7-5-4-6-9(10)16(14)23/h4-8H,1-3H3
Stored Murcko scaffold: [N]1[CH]C=C([CH]1)c2c[nH]c3cc4ccccc4cc32

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.757; 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 · 1941195