Molecule card · MolClass #16865

1565594

1565594: 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: 16865
InChIKey: JUAOZELYSGPETN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN2c1ccccc1C4(C2(=O))(C(C#N)=C(N)OC3CC(C)OC(=O)C34)
Standard InChI: InChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C2(C=COC=3C=CO[CH]C32)c4ccccc14

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.

864763#45028

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 122.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.389; 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 · 1565594