Molecule card · MolClass #27015

47197440

47197440: 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: 47197440Antifungal Pump Inhibitors · compound_name
MolClass ID: 27015
InChIKey: DLJPAIPAHXZAGR-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)CN2CCN(CC#Cc1ccccc1)CC2(CCO)
Standard InChI: InChI=1S/C20H30N2O/c1-20(2,3)17-22-14-13-21(16-19(22)11-15-23)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,19,23H,11-17H2,1-3H3
Stored Murcko scaffold: C(#CCN1CCNCC1)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.

24800214#37454
24800333#40410

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.235; 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 · 47197440