Molecule card · MolClass #17909

1224452

1224452: 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: 17909
InChIKey: GEELKHQNUBNCBV-UHFFFAOYSA-N
Canonical SMILES: C=CCOC(=O)C2=C(C)NC(=C(C#N)C2(c1ccsc1))S
Standard InChI: InChI=1S/C15H14N2O2S2/c1-3-5-19-15(18)12-9(2)17-14(20)11(7-16)13(12)10-4-6-21-8-10/h3-4,6,8,13,17,20H,1,5H2,2H3
Stored Murcko scaffold: s1ccc(c1)C2C=CNC=C2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.097; 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 · 1224452