Structure of molecule 26101

Molecule card · MolClass #26101

857387

857387: 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
857387Antifungal Pump Inhibitors · compound_name
857387Mitochondrial Fusion · compound_name
MolClass ID
26101
InChIKey
YOGCRYZUGXIUQY-UHFFFAOYSA-N
Canonical SMILES
CN2C(N)=C(C#N)C=1CC(C)(C)SCC=1C2=S
Standard InChI
InChI=1S/C12H15N3S2/c1-12(2)4-7-8(5-13)10(14)15(3)11(16)9(7)6-17-12/h4,6,14H2,1-3H3
Stored Murcko scaffold
n1ccc2c(c1)CSCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
110.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
265.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.516
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 · 857387

  • Mitochondrial Fusion

    Dataset #19 · 857387