Structure of molecule 27132

Molecule card · MolClass #27132

26663468

26663468: 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
26663468Antifungal Pump Inhibitors · compound_name
MolClass ID
27132
InChIKey
RGEUPYOVGJGCEF-UHFFFAOYSA-N
Canonical SMILES
CC[N+]1(CC)(CC2=Cc3c4ccccc4(ccc3(C(C)C2(C1))))
Standard InChI
InChI=1S/C21H26N/c1-4-22(5-2)13-17-12-20-18(15(3)21(17)14-22)11-10-16-8-6-7-9-19(16)20/h6-12,15,21H,4-5,13-14H2,1-3H3/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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
292.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.987
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 · 26663468