Structure of molecule 28415

Molecule card · MolClass #28415

24825956

24825956: 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
24825956Antifungal Pump Inhibitors · compound_name
24825956Mitochondrial Fusion · compound_name
MolClass ID
28415
InChIKey
PUKFBVCCKZFSBJ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)n4c2cccc[n+]2c(C(=O)NC(C)c3ccccc3)c4[S-]
Standard InChI
InChI=1S/C23H21N3OS/c1-16-11-13-19(14-12-16)26-20-10-6-7-15-25(20)21(23(26)28)22(27)24-17(2)18-8-4-3-5-9-18/h3-15,17H,1-2H3,(H-,24,27,28)
Stored Murcko scaffold
c1ccc(cc1)-n2cc([CH]NCc3ccccc3)[n+]4ccccc24

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
38.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
387.499 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.753
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 · 24825956

  • Mitochondrial Fusion

    Dataset #19 · 24825956