Molecule card · MolClass #33574

49648016

49648016: 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: 49648016Antifungal Pump Inhibitors · compound_name
MolClass ID: 33574
InChIKey: MPPARKDPKXZYBJ-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(NN)c3c1CC(C)(C)OCc1sc3(n2)
Standard InChI: InChI=1S/C12H16N4OS/c1-6-14-10(16-13)9-7-4-12(2,3)17-5-8(7)18-11(9)15-6/h4-5,13H2,1-3H3,(H,14,15,16)
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CCOC3

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.

1946390#14768
1941849#15054
860801#26752
26658951#28743
4262070#33098
17512470#33169
860364#42202
COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151239
CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1C#151273
CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC#151274
CSc1nc(SC)c2c3CC(C)(C)OCc3sc2n1#151285
CC(=C)CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.597; 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 · 49648016