Structure of molecule 35336

Molecule card · MolClass #35336

14726610

14726610: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14726610Antifungal Pump Inhibitors · compound_name
14726610Mitochondrial Fusion · compound_name
MolClass ID
35336
InChIKey
KNLBJJWWKPSMLJ-UHFFFAOYSA-N
Canonical SMILES
CCN1CCN(CC1)c3cc(nc2cc(nn23)c4cccc(F)c4)c5ccccc5
Standard InChI
InChI=1S/C24H24FN5/c1-2-28-11-13-29(14-12-28)24-17-21(18-7-4-3-5-8-18)26-23-16-22(27-30(23)24)19-9-6-10-20(25)15-19/h3-10,15-17H,2,11-14H2,1H3
Stored Murcko scaffold
n1c(cc(n2nc(cc12)-c3ccccc3)N4CCNCC4)-c5ccccc5

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
36.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.48 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.71
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 · 14726610

  • Mitochondrial Fusion

    Dataset #19 · 14726610