Structure of molecule 26008

Molecule card · MolClass #26008

14729659

14729659: 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
14729659Antifungal Pump Inhibitors · compound_name
14729659Mitochondrial Fusion · compound_name
MolClass ID
26008
InChIKey
KRMODUNJAVYUOH-UHFFFAOYSA-N
Canonical SMILES
C=CCN3C(=O)n4ncnc4(c2c1CCCCc1sc23)
Standard InChI
InChI=1S/C14H14N4OS/c1-2-7-17-13-11(9-5-3-4-6-10(9)20-13)12-15-8-16-18(12)14(17)19/h2,8H,1,3-7H2
Stored Murcko scaffold
n1cnn2cnc3sc4c(c3c12)CCCC4

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
4
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
79.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
286.354 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.468
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 · 14729659

  • Mitochondrial Fusion

    Dataset #19 · 14729659