Structure of molecule 26853

Molecule card · MolClass #26853

24829838

24829838: 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
24829838Antifungal Pump Inhibitors · compound_name
24829838Mitochondrial Fusion · compound_name
MolClass ID
26853
InChIKey
HMHAZZXKHHTGBT-UHFFFAOYSA-N
Canonical SMILES
CCn1c(C)c([n+]2ccccc12)P(c3ccccc3)c4ccccc4
Standard InChI
InChI=1S/C22H22N2P/c1-3-23-18(2)22(24-17-11-10-16-21(23)24)25(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17H,3H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)P(c2ccccc2)c3c[nH]c4cccc[n+]43

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
22.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.398 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.905
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 · 24829838

  • Mitochondrial Fusion

    Dataset #19 · 24829838