Molecule card · MolClass #28652

47193374

47193374: 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: 47193374Antifungal Pump Inhibitors · compound_name
MolClass ID: 28652
InChIKey: YVAZVVBFMYBWHB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2nc(O)c(cc2(c1))c3nnn(n3)c4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C17H11Cl2N5O2/c1-26-11-3-5-15-9(6-11)7-12(17(25)20-15)16-21-23-24(22-16)10-2-4-13(18)14(19)8-10/h2-8H,1H3,(H,20,25)
Stored Murcko scaffold: n1nn(nc1-c2cnc3ccccc3c2)-c4ccccc4

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.

24708135#37097
24708151#39464
24707998#39524

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.428; 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 · 47193374