Molecule card · MolClass #35101

17505375

17505375: 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: 17505375Antifungal Pump Inhibitors · compound_name
MolClass ID: 35101
InChIKey: STFBFOVWNBTISN-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)Nc2cc(O)nc(O)n2
Standard InChI: InChI=1S/C11H11N3O2/c1-7-3-2-4-8(5-7)12-9-6-10(15)14-11(16)13-9/h2-6H,1H3,(H3,12,13,14,15,16)
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
47194401#33476
26664431#33640
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 217.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.75; 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 · 17505375