Molecule card · MolClass #18328

1975257

1975257: 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: 18328
InChIKey: ZDCGKYBNHYWIDO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(CSC1NC(C)C(C)C(C)C1(C#N))OC(N)=C(C#N)C3(c2ccc(F)cc2)
Standard InChI: InChI=1S/C25H23FN4O3S/c1-5-32-25(31)22-20(12-34-24-18(10-27)14(3)13(2)15(4)30-24)33-23(29)19(11-28)21(22)16-6-8-17(26)9-7-16/h6-9,21H,5,12,29H2,1-4H3
Stored Murcko scaffold: n1ccccc1SCC=2OC=CC(C2)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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.751; 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 · 1975257