Molecule card · MolClass #32579

17507420

17507420: 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: 17507420Antifungal Pump Inhibitors · compound_name
17507420Mitochondrial Fusion · compound_name
MolClass ID: 32579
InChIKey: OUTJSLYVZAGSNC-UHFFFAOYSA-N
Canonical SMILES: CCCC=1CC(O)(N(N=1)C(=O)Cc2ccc(cc2)OC)C(F)(F)F
Standard InChI: InChI=1S/C16H19F3N2O3/c1-3-4-12-10-15(23,16(17,18)19)21(20-12)14(22)9-11-5-7-13(24-2)8-6-11/h5-8,23H,3-4,9-10H2,1-2H3
Stored Murcko scaffold: N1=CCCN1[CH]Cc2ccccc2

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.

24810904#45194
17403612#45371
17512141#48814

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.837; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 17507420
Mitochondrial Fusion
Dataset #19 · 17507420