Molecule card · MolClass #16724

1951777

1951777: 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: 16724
InChIKey: KTKAJJLUVLAJLW-VGOFMYFVSA-N
Canonical SMILES: Cc2cc(C=C1C(=O)NC(=O)N(C)C1(=O))c(C)n2c3ccc4OCOc4(c3)
Standard InChI: InChI=1S/C19H17N3O5/c1-10-6-12(7-14-17(23)20-19(25)21(3)18(14)24)11(2)22(10)13-4-5-15-16(8-13)27-9-26-15/h4-8H,9H2,1-3H3,(H,20,23,25)/b14-7+
Stored Murcko scaffold: [N]1[CH]N[CH]C([CH]1)=Cc2ccn(c2)-c3ccc4OCOc4c3

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.848; 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 · 1951777