Structure of molecule 25554

Molecule card · MolClass #25554

14736483

14736483: 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
14736483Antifungal Pump Inhibitors · compound_name
14736483Mitochondrial Fusion · compound_name
MolClass ID
25554
InChIKey
CZWCEQDXTOFCIV-UHFFFAOYSA-O
Canonical SMILES
CC(=O)OC3C1CCC3(C(CC1)[N+]2CCCC2)
Standard InChI
InChI=1S/C14H23NO2/c1-10(16)17-14-11-4-6-12(14)13(7-5-11)15-8-2-3-9-15/h11-14H,2-9H2,1H3/p+1
Stored Murcko scaffold
C1CC[NH+](C1)C2CCC3CCC2C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
30.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
238.346 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.991
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 · 14736483

  • Mitochondrial Fusion

    Dataset #19 · 14736483