Molecule card · MolClass #18125

3119820

3119820: 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: 18125
InChIKey: MZPCPPAFHQKUBV-JYRVWZFOSA-N
Canonical SMILES: COC(=O)c1cc(ccc1Cl)c3ccc(C=C2C(C)=C(C#N)C(=O)N=C2(O))o3
Standard InChI: InChI=1S/C20H13ClN2O5/c1-10-13(18(24)23-19(25)15(10)9-22)8-12-4-6-17(28-12)11-3-5-16(21)14(7-11)20(26)27-2/h3-8H,1-2H3,(H,23,24,25)/b13-8-
Stored Murcko scaffold: N=1[CH]C=CC(C1)=Cc2oc(cc2)-c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.781 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.945; 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 · 3119820