Molecule card · MolClass #30689

3717331

3717331: 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: 3717331Antifungal Pump Inhibitors · compound_name
MolClass ID: 30689
InChIKey: BTQZZFAKKUQETO-VNMWLJANSA-N
Canonical SMILES: CCOC(=O)Cc1csc(n1)SCC(O)=C(C#N)C(C)=N
Standard InChI: InChI=1S/C13H15N3O3S2/c1-3-19-12(18)4-9-6-20-13(16-9)21-7-11(17)10(5-14)8(2)15/h6,15,17H,3-4,7H2,1-2H3/b11-10+,15-8?
Stored Murcko scaffold: n1cscc1

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.

LOPAC 00919#445
Nizatidine#1403
96-50-4#4027
18640-74-9#6205
288-47-1#6658
121-66-4#8876
Tiotidine#9097
Y-G16#9134
2#9152
3214450#11757
3024372#14918
1411065#16532
1896#20367
103293356#25323
103189241#25402
26662230#28871
842568#28996
22414167#29043
24804093#29305
24820493#29731

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 160.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.081; 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.

Antifungal Pump Inhibitors
Dataset #18 · 3717331