Molecule card · MolClass #30426

24782398

24782398: 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: 24782398Antifungal Pump Inhibitors · compound_name
MolClass ID: 30426
InChIKey: REPFDPVKFFPIOG-UHFFFAOYSA-N
Canonical SMILES: N=C(N)NC(=N)N2CCc1ccccc12
Standard InChI: InChI=1S/C10H13N5/c11-9(12)14-10(13)15-6-5-7-3-1-2-4-8(7)15/h1-4H,5-6H2,(H5,11,12,13,14)
Stored Murcko scaffold: c1ccc2c(c1)NCC2

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.

LOPAC 01010#597
32692-19-6#7538
19727-83-4#8149
11957577#9458
HMDB04067#24125
862351#30728
22414541#34797
4263265#41907
24826495#42206

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 203.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.09; 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 · 24782398