Molecule card · MolClass #35372

7972474

7972474: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7972474Antifungal Pump Inhibitors · compound_name
MolClass ID: 35372
InChIKey: GMGPIVCRMRURAQ-UHFFFAOYSA-N
Canonical SMILES: O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)NC1CCCCC1
Standard InChI: InChI=1S/C15H22F5NO3/c16-14(17,15(18,19)20)9-4-10-24-13(23)8-7-12(22)21-11-5-2-1-3-6-11/h11H,1-10H2,(H,21,22)
Stored Murcko scaffold: C1CCCCC1

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.

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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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.251; 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 · 7972474