Structure of molecule 29176

Molecule card · MolClass #29176

24835964

24835964: 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
24835964Antifungal Pump Inhibitors · compound_name
24835964Mitochondrial Fusion · compound_name
MolClass ID
29176
InChIKey
XWPYBTBJWJOOAF-UHFFFAOYSA-O
Canonical SMILES
c1ccc(cc1)Nc3[n+](Cc2ccco2)c(cs3)c4ccccc4
Standard InChI
InChI=1S/C20H16N2OS/c1-3-8-16(9-4-1)19-15-24-20(21-17-10-5-2-6-11-17)22(19)14-18-12-7-13-23-18/h1-13,15H,14H2/p+1
Stored Murcko scaffold
o1cccc1C[n+]2c(scc2-c3ccccc3)Nc4ccccc4

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
57.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.089
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 · 24835964

  • Mitochondrial Fusion

    Dataset #19 · 24835964