Molecule card · MolClass #17393

1920361

1920361: 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: 17393
InChIKey: WVOFZQZADYCTOA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(CC1=CNC2C=CC=CC12)NC(=O)CN3C(=O)c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C23H23N3O5/c1-2-31-23(30)19(11-14-12-24-18-10-6-5-7-15(14)18)25-20(27)13-26-21(28)16-8-3-4-9-17(16)22(26)29/h3-10,12,15,18-19,24H,2,11,13H2,1H3,(H,25,27)
Stored Murcko scaffold: c1ccc2cn(cc2c1)C[CH]NCCC3=CNC4C=CC=CC34

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.25; 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 · 1920361