Structure of molecule 28464

Molecule card · MolClass #28464

24783962

24783962: 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
24783962Antifungal Pump Inhibitors · compound_name
24783962Mitochondrial Fusion · compound_name
MolClass ID
28464
InChIKey
MIZGXJZEMMDNLK-UHFFFAOYSA-N
Canonical SMILES
Oc3ncnc2c3(nsc2(C(=O)Nc1ccccc1))
Standard InChI
InChI=1S/C12H8N4O2S/c17-11-9-8(13-6-14-11)10(19-16-9)12(18)15-7-4-2-1-3-5-7/h1-6H,(H,15,18)(H,13,14,17)
Stored Murcko scaffold
n1cnc2c(nsc2[CH]Nc3ccccc3)c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
116.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
272.284 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.382
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 · 24783962

  • Mitochondrial Fusion

    Dataset #19 · 24783962