Molecule card · MolClass #17403

1944555

1944555: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 17403
InChIKey: OMIFREFKSCRPOM-UHFFFAOYSA-N
Canonical SMILES: CCCCOC(=O)c3c(N)c2c(nc(N)c(C#N)c2(c1ccc(OC)c(c1)OC))s3
Standard InChI: InChI=1S/C21H22N4O4S/c1-4-5-8-29-21(26)18-17(23)16-15(12(10-22)19(24)25-20(16)30-18)11-6-7-13(27-2)14(9-11)28-3/h6-7,9H,4-5,8,23H2,1-3H3,(H2,24,25)
Stored Murcko scaffold: n1ccc(-c2ccccc2)c3ccsc13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.078; 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 · 1944555