Molecule card · MolClass #30490

853520

853520: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 853520Antifungal Pump Inhibitors · compound_name
853520Mitochondrial Fusion · compound_name
MolClass ID: 30490
InChIKey: FQHZODREDZCEAQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c2nnn(CCC(=N)NO)n2
Standard InChI: InChI=1S/C11H14N6O/c1-8-3-2-4-9(7-8)11-13-16-17(14-11)6-5-10(12)15-18/h2-4,7,18H,5-6H2,1H3,(H2,12,15)
Stored Murcko scaffold: n1nc(n[nH]1)-c2ccccc2

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.

652147#11020
654624#11256
22402448#25694
14742002#26564
24821992#33493
4240712#35941
14742002#36675
852524#37712
24790404#39585
844889#41748
22412942#41908
844933#43516
22402448#44151
17504669#44716
14731892#46382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.381; 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 · 853520
Mitochondrial Fusion
Dataset #19 · 853520