Structure of molecule 27222

Molecule card · MolClass #27222

3714215

3714215: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
3714215Antifungal Pump Inhibitors · compound_name
3714215Mitochondrial Fusion · compound_name
MolClass ID
27222
InChIKey
VKTVDNLZLXGAEM-OVCLIPMQSA-N
Canonical SMILES
CC1=Nc2c(C(=O)N1(N=CN(C)C))c(cs2)c3ccco3
Standard InChI
InChI=1S/C14H14N4O2S/c1-9-16-13-12(14(19)18(9)15-8-17(2)3)10(7-21-13)11-5-4-6-20-11/h4-8H,1-3H3/b15-8+
Stored Murcko scaffold
n1cnc2scc(-c3occc3)c2c1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
89.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.193
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 · 3714215

  • Mitochondrial Fusion

    Dataset #19 · 3714215