Molecule card · MolClass #15562

1987449

1987449: 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: 15562
InChIKey: CXGIATNBABHNPG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)Cn4ncc3C(=O)Oc2ccccc2c34
Standard InChI: InChI=1S/C19H15N3O4/c1-25-13-6-4-5-12(9-13)21-17(23)11-22-18-14-7-2-3-8-16(14)26-19(24)15(18)10-20-22/h2-10H,11H2,1H3,(H,21,23)
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2n1C[CH]Nc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.561; 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 · 1987449