Structure of molecule 27412

Molecule card · MolClass #27412

14729559

14729559: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14729559Antifungal Pump Inhibitors · compound_name
MolClass ID
27412
InChIKey
PFWGFPCEUUDSDE-UHFFFAOYSA-N
Canonical SMILES
CC23(Cc4ccc1ccccc1c4(C=C3(C[N+](C)(C)C2)))
Standard InChI
InChI=1S/C19H22N/c1-19-11-15-9-8-14-6-4-5-7-17(14)18(15)10-16(19)12-20(2,3)13-19/h4-10H,11-13H2,1-3H3/q+1
Stored Murcko scaffold
c1ccc2c(c1)ccc3c2C=C4C[NH2+]CC4C3

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
264.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.838
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14729559