Molecule card · MolClass #30044

24808401

24808401: 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: 24808401Antifungal Pump Inhibitors · compound_name
MolClass ID: 30044
InChIKey: SSJWPZTYLSUVEG-UHFFFAOYSA-N
Canonical SMILES: CN1C(=O)C(C#N)=C(N=C1SC)c2ccccc2(F)
Standard InChI: InChI=1S/C13H10FN3OS/c1-17-12(18)9(7-15)11(16-13(17)19-2)8-5-3-4-6-10(8)14/h3-6H,1-2H3
Stored Murcko scaffold: n1cnc(cc1)-c2ccccc2

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.

ROSUVASTATIN#2272
659644#10938
1981251#15900
3026805#16005
ZINC22059517#23713
103556348#25226
16952930#44473
AZM74#92112
CN(C)c1cc(nc(N)n1)c1ccccc1#150921
Nc1cc(nc(N)n1)c1ccc(Cl)cc1#154486
Sc1nccc(n1)c1ccc(Cl)cc1#154602
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O#156074

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.99; 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 · 24808401