Molecule card · MolClass #18340

1932717

1932717: 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: 18340
InChIKey: WGJXAVMXYKMIOZ-UUYOSTAYSA-N
Canonical SMILES: CCOC(=O)c2oc3ccc(C=NCc1ccccc1)c(c3(c2(C)))Cl
Standard InChI: InChI=1S/C20H18ClNO3/c1-3-24-20(23)19-13(2)17-16(25-19)10-9-15(18(17)21)12-22-11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3/b22-12-
Stored Murcko scaffold: N(=Cc1ccc2occc2c1)Cc3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.816 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.883; 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 · 1932717