Structure of molecule 26088

Molecule card · MolClass #26088

857746

857746: 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
857746Antifungal Pump Inhibitors · compound_name
857746Mitochondrial Fusion · compound_name
MolClass ID
26088
InChIKey
CKDDCRRQABZGKE-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc4[nH]c2c(CCc1c[nH]nc12)c4(c3)
Standard InChI
InChI=1S/C14H11N3/c1-8-2-5-12-11(6-8)10-4-3-9-7-15-17-13(9)14(10)16-12/h2,5-7H,3-4H2,1H3
Stored Murcko scaffold
n1[nH]cc2c1-c3[nH]c4ccccc4c3CC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
44.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
223.274 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.716
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 · 857746

  • Mitochondrial Fusion

    Dataset #19 · 857746