Molecule card · MolClass #17093

1278751

1278751: 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: 17093
InChIKey: WSQGLYYNQDZURT-UHFFFAOYSA-N
Canonical SMILES: O=C3NC4(O)(C(=O)c1ccccc1C4(O)(N3(c2ccccc2)))
Standard InChI: InChI=1S/C16H12N2O4/c19-13-11-8-4-5-9-12(11)16(22)15(13,21)17-14(20)18(16)10-6-2-1-3-7-10/h1-9,21-22H,(H,17,20)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]NC3[CH]c4ccccc4C23

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.278 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.012; 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 · 1278751