Structure of molecule 35319

Molecule card · MolClass #35319

14730109

14730109: 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
14730109Antifungal Pump Inhibitors · compound_name
14730109Mitochondrial Fusion · compound_name
MolClass ID
35319
InChIKey
ODFJINYBXLOKBD-UHFFFAOYSA-N
Canonical SMILES
Cc4cc(ccc4(Oc3ncc(CN1CCN(CC1)c2ccccc2)s3))Cl
Standard InChI
InChI=1S/C21H22ClN3OS/c1-16-13-17(22)7-8-20(16)26-21-23-14-19(27-21)15-24-9-11-25(12-10-24)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3
Stored Murcko scaffold
n1cc(sc1Oc2ccccc2)CN3CCN(c4ccccc4)CC3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
56.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.939 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.23
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 · 14730109

  • Mitochondrial Fusion

    Dataset #19 · 14730109