Molecule card · MolClass #28286

26664873

26664873: 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: 26664873Antifungal Pump Inhibitors · compound_name
MolClass ID: 28286
InChIKey: LJWAGOXLIUMUGK-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1cc(C(C)C)n2nc(N)nc2(n1)
Standard InChI: InChI=1S/C11H17N5/c1-6(2)8-5-9(7(3)4)16-11(13-8)14-10(12)15-16/h5-7H,1-4H3,(H2,12,15)
Stored Murcko scaffold: n1cnn2cccnc12

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.

Trapidil#2032
3024228#14663
3034544#14667
3041839#14679
1920133#14778
1129234#14850
24817102#25905
24779210#26168
843574#27542
24814621#28186
26660465#28463
865422#29075
865702#29663
7966751#29844
7973635#29864
14738341#30228
24824733#30724
7968686#30757
7967049#31592
24813230#32364

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.07; 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 · 26664873