Structure of molecule 27237

Molecule card · MolClass #27237

14736261

14736261: 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
14736261Antifungal Pump Inhibitors · compound_name
14736261Mitochondrial Fusion · compound_name
MolClass ID
27237
InChIKey
MVWSXJJECZQIRA-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(O)c(c1)C2=CC(=NCCN2)C(F)(F)C(F)F
Standard InChI
InChI=1S/C14H14F4N2O/c1-8-2-3-11(21)9(6-8)10-7-12(20-5-4-19-10)14(17,18)13(15)16/h2-3,6-7,13,19,21H,4-5H2,1H3
Stored Murcko scaffold
N1=CC=C(NCC1)c2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
44.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.268 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.235
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 · 14736261

  • Mitochondrial Fusion

    Dataset #19 · 14736261