Structure of molecule 35421

Molecule card · MolClass #35421

4249767

4249767: 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
4249767Antifungal Pump Inhibitors · compound_name
4249767Mitochondrial Fusion · compound_name
MolClass ID
35421
InChIKey
QGJPSKVEPWIBTQ-LCYFTJDESA-N
Canonical SMILES
Cc1ccc(cc1)c2nc4n(n2)C(=O)C(=Cc3ccco3)S4
Standard InChI
InChI=1S/C16H11N3O2S/c1-10-4-6-11(7-5-10)14-17-16-19(18-14)15(20)13(22-16)9-12-3-2-8-21-12/h2-9H,1H3/b13-9-
Stored Murcko scaffold
n1c(nn2[CH]C(Sc12)=Cc3occc3)-c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
86.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.03
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 · 4249767

  • Mitochondrial Fusion

    Dataset #19 · 4249767