Structure of molecule 32463

Molecule card · MolClass #32463

24800074

24800074: 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
24800074Antifungal Pump Inhibitors · compound_name
24800074Mitochondrial Fusion · compound_name
MolClass ID
32463
InChIKey
SCLQKAYITKVKPE-UHFFFAOYSA-N
Canonical SMILES
CCOc3ccccc3(CN2CCN(CCCn1cccn1)CC2(CCO))
Standard InChI
InChI=1S/C21H32N4O2/c1-2-27-21-8-4-3-7-19(21)17-24-15-14-23(18-20(24)9-16-26)11-6-13-25-12-5-10-22-25/h3-5,7-8,10,12,20,26H,2,6,9,11,13-18H2,1H3
Stored Murcko scaffold
n1cccn1CCCN2CCN(Cc3ccccc3)CC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
53.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.505 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.185
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 · 24800074

  • Mitochondrial Fusion

    Dataset #19 · 24800074