Molecule card · MolClass #17278

3020545

3020545: 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: 17278
InChIKey: XATVXBOTVPGJPS-CLFYSBASSA-N
Canonical SMILES: C=CCN2C(=O)NC(=O)C(=Cc1ccco1)C2(=O)
Standard InChI: InChI=1S/C12H10N2O4/c1-2-5-14-11(16)9(10(15)13-12(14)17)7-8-4-3-6-18-8/h2-4,6-7H,1,5H2,(H,13,15,17)/b9-7-
Stored Murcko scaffold: [N]1[CH]N[CH]C([CH]1)=Cc2occc2

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: 79.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.219 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.26; 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 · 3020545