Molecule card · MolClass #35232

14745789

14745789: 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: 14745789Antifungal Pump Inhibitors · compound_name
MolClass ID: 35232
InChIKey: GIXPHAOUKLITDB-UHFFFAOYSA-N
Canonical SMILES: CC(NC=1CCCCCN=1)c2ccccc2
Standard InChI: InChI=1S/C14H20N2/c1-12(13-8-4-2-5-9-13)16-14-10-6-3-7-11-15-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,16)
Stored Murcko scaffold: N1=C(NCc2ccccc2)CCCCC1

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: 2; 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: 24.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 216.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.11; 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 · 14745789