Molecule card · MolClass #33476

47194401

47194401: 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: 47194401Antifungal Pump Inhibitors · compound_name
MolClass ID: 33476
InChIKey: JAEQFFSFQOSOTM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2ccccc2(Nc1ccnc(n1)Cl)
Standard InChI: InChI=1S/C12H10ClN3O2/c1-18-11(17)8-4-2-3-5-9(8)15-10-6-7-14-12(13)16-10/h2-7H,1H3,(H,14,15,16)
Stored Murcko scaffold: n1cnc(cc1)Nc2ccccc2

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.

50892-23-4#2433
65089-17-0#5755
762224#10711
1940169#17938
47195592#27031
47199324#29318
24826808#30035
26732562#30843
17411150#31926
17504534#32297
47199216#32387
26664431#33640
17505375#35101
17413231#42415
22400423#43652
17508955#46178
24816995#46211
AZM766#92747

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.745; 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 · 47194401