Molecule card · MolClass #32387

47199216

47199216: 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: 47199216Antifungal Pump Inhibitors · compound_name
MolClass ID: 32387
InChIKey: KDCRAHKZAPQYCJ-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(O)c(NC=O)c(n1)Nc2ccc(cc2)Cl
Standard InChI: InChI=1S/C11H10ClN5O2/c12-6-1-3-7(4-2-6)15-9-8(14-5-18)10(19)17-11(13)16-9/h1-5H,(H,14,18)(H4,13,15,16,17,19)
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
47194401#33476
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.971; 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 · 47199216