Molecule card · MolClass #16749

1946043

1946043: 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: 16749
InChIKey: DJAOXXQVVYZNOO-XFFZJAGNSA-N
Canonical SMILES: CN3C(=O)NC(=O)C(=Cc1ccc(o1)c2ccc(cc2Cl)[N+](=O)[O-])C3(=O)
Standard InChI: InChI=1S/C16H10ClN3O6/c1-19-15(22)11(14(21)18-16(19)23)7-9-3-5-13(26-9)10-4-2-8(20(24)25)6-12(10)17/h2-7H,1H3,(H,18,21,23)/b11-7-
Stored Murcko scaffold: [N]1[CH]N[CH]C([CH]1)=Cc2oc(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.

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.593; 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 · 1946043