Structure of molecule 30647

Molecule card · MolClass #30647

14742245

14742245: 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
14742245Antifungal Pump Inhibitors · compound_name
14742245Mitochondrial Fusion · compound_name
MolClass ID
30647
InChIKey
KFVHDNDMFSDASA-UHFFFAOYSA-N
Canonical SMILES
ON3C1CCCCC1N(O)C3(c2ccccc2(F))
Standard InChI
InChI=1S/C13H17FN2O2/c14-10-6-2-1-5-9(10)13-15(17)11-7-3-4-8-12(11)16(13)18/h1-2,5-6,11-13,17-18H,3-4,7-8H2
Stored Murcko scaffold
c1ccc(cc1)C2NC3CCCCC3N2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
46.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
252.285 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.337
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 · 14742245

  • Mitochondrial Fusion

    Dataset #19 · 14742245