Molecule card · MolClass #30616

24832540

24832540: 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

Imported compound names: 24832540Antifungal Pump Inhibitors · compound_name
MolClass ID: 30616
InChIKey: XDQGEILYHRINOU-UHFFFAOYSA-N
Canonical SMILES: COCC(C)Nc1nc(C)c(C(C)=O)s1
Standard InChI: InChI=1S/C10H16N2O2S/c1-6(5-14-4)11-10-12-7(2)9(15-10)8(3)13/h6H,5H2,1-4H3,(H,11,12)
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: 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: 79.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.562; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24832540