Molecule card · MolClass #56635

MWP 00695

MWP 00695: 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

Imported compound names: MWP 00695Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 56635
InChIKey: VPVPMIHIQLCYFF-VULFUBBASA-N
Canonical SMILES: N#CC(=NNc1cccc(c1)C(F)(F)F)C(=O)c2csc(n2)c3cccnc3
Standard InChI: InChI=1S/C18H10F3N5OS/c19-18(20,21)12-4-1-5-13(7-12)25-26-14(8-22)16(27)15-10-28-17(24-15)11-3-2-6-23-9-11/h1-7,9-10,25H/b26-14+
Stored Murcko scaffold: n1cccc(c1)-c2nc(cs2)[CH]C=NNc3ccccc3

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.

N#CC(=NNc1cccc(C(F)(F)F)c1)C(=O)c1csc(-c2cccnc2)n1#150834

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.167; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · MWP 00695