Structure of molecule 29097

Molecule card · MolClass #29097

24824595

24824595: 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
24824595Antifungal Pump Inhibitors · compound_name
24824595Mitochondrial Fusion · compound_name
MolClass ID
29097
InChIKey
SHWQDJGDSANPNM-UHFFFAOYSA-N
Canonical SMILES
Cn2c3ccccc3(c1cc(C(=O)NNC(=O)CCl)sc12)
Standard InChI
InChI=1S/C14H12ClN3O2S/c1-18-10-5-3-2-4-8(10)9-6-11(21-14(9)18)13(20)17-16-12(19)7-15/h2-6H,7H2,1H3,(H,16,19)(H,17,20)
Stored Murcko scaffold
s1ccc2c1[nH]c3ccccc32

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
91.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.784 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.327
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 · 24824595

  • Mitochondrial Fusion

    Dataset #19 · 24824595