Structure of molecule 26614

Molecule card · MolClass #26614

24832742

24832742: 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
24832742Antifungal Pump Inhibitors · compound_name
MolClass ID
26614
InChIKey
FOHQMBFMAQGJHL-UHFFFAOYSA-N
Canonical SMILES
CC1CN(CC(C)O1)C2=CC(CC(C)(C)C2)=[N+]3CCOCC3
Standard InChI
InChI=1S/C18H31N2O2/c1-14-12-20(13-15(2)22-14)17-9-16(10-18(3,4)11-17)19-5-7-21-8-6-19/h9,14-15H,5-8,10-13H2,1-4H3/q+1
Stored Murcko scaffold
O1CCN(C2=CC(=[N+]3CCOCC3)CCC2)CC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
24.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.452 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.312
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 · 24832742