Structure of molecule 29350

Molecule card · MolClass #29350

24826291

24826291: 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
24826291Antifungal Pump Inhibitors · compound_name
24826291Mitochondrial Fusion · compound_name
MolClass ID
29350
InChIKey
DXDCNGJFHVIJSC-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)C4=NN=C3N(N=C(SCC(=O)N2CCc1ccccc12)S3)C4(=O)
Standard InChI
InChI=1S/C18H19N5O2S2/c1-18(2,3)14-15(25)23-16(20-19-14)27-17(21-23)26-10-13(24)22-9-8-11-6-4-5-7-12(11)22/h4-7H,8-10H2,1-3H3
Stored Murcko scaffold
N=1N=C2SC(=NN2[CH]C1)SC[CH]N3c4ccccc4CC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
128.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.509 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.907
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 · 24826291

  • Mitochondrial Fusion

    Dataset #19 · 24826291