Structure of molecule 33896

Molecule card · MolClass #33896

24828495

24828495: 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
24828495Antifungal Pump Inhibitors · compound_name
24828495Mitochondrial Fusion · compound_name
MolClass ID
33896
InChIKey
XGEYCWVBUFVSCT-UHFFFAOYSA-N
Canonical SMILES
N#Cc1ccc(cc1)c4c[n+](c2ccccc2)c3n4(CCCS3)
Standard InChI
InChI=1S/C19H16N3S/c20-13-15-7-9-16(10-8-15)18-14-22(17-5-2-1-3-6-17)19-21(18)11-4-12-23-19/h1-3,5-10,14H,4,11-12H2/q+1
Stored Murcko scaffold
S1c2n(c(c[n+]2-c3ccccc3)-c4ccccc4)CCC1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
57.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.417 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.243
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 · 24828495

  • Mitochondrial Fusion

    Dataset #19 · 24828495