Structure of molecule 27953

Molecule card · MolClass #27953

14746151

14746151: 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
14746151Antifungal Pump Inhibitors · compound_name
14746151Mitochondrial Fusion · compound_name
MolClass ID
27953
InChIKey
QIQGDFOWLRCKRK-UHFFFAOYSA-N
Canonical SMILES
C=CCc2cccc(c2(OCCON1C(=O)CCC1(=O)))Cl
Standard InChI
InChI=1S/C15H16ClNO4/c1-2-4-11-5-3-6-12(16)15(11)20-9-10-21-17-13(18)7-8-14(17)19/h2-3,5-6H,1,4,7-10H2
Stored Murcko scaffold
O(c1ccccc1)CCON2[CH]CC[CH]2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
55.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.745 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.512
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 · 14746151

  • Mitochondrial Fusion

    Dataset #19 · 14746151