Molecule card · MolClass #26682

26665110

26665110: 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: 26665110Antifungal Pump Inhibitors · compound_name
MolClass ID: 26682
InChIKey: WAWDOEHEAULMGC-UHFFFAOYSA-N
Canonical SMILES: CCCCOc1ccc(cn1)N=Nc2ccc(N)nc2(N)
Standard InChI: InChI=1S/C14H18N6O/c1-2-3-8-21-13-7-4-10(9-17-13)19-20-11-5-6-12(15)18-14(11)16/h4-7,9H,2-3,8H2,1H3,(H4,15,16,18)
Stored Murcko scaffold: N(=Nc1cnccc1)c2cnccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.451; 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 · 26665110