Molecule card · MolClass #15597

3027942

3027942: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15597
InChIKey: ZJXUMXSRUKMPHA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4ccccc4(NC(=O)CN2C(=O)c1ccccc1n3nncc23)
Standard InChI: InChI=1S/C19H15N5O4/c1-28-19(27)12-6-2-4-8-14(12)21-16(25)11-23-17-10-20-22-24(17)15-9-5-3-7-13(15)18(23)26/h2-10H,11H2,1H3,(H,21,25)
Stored Murcko scaffold: n1nn2-c3ccccc3[CH]N(c2c1)C[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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.2; 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 · 3027942