Molecule card · MolClass #31774

85270378

85270378: 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: 85270378Antifungal Pump Inhibitors · compound_name
MolClass ID: 31774
InChIKey: RXYOYKPUJVQAKL-UHFFFAOYSA-N
Canonical SMILES: CC3CCCC(NC(=O)CN1C(=O)NC(C)(C1(=O))c2cc(F)ccc2(F))C3(C)
Standard InChI: InChI=1S/C20H25F2N3O3/c1-11-5-4-6-16(12(11)2)23-17(26)10-25-18(27)20(3,24-19(25)28)14-9-13(21)7-8-15(14)22/h7-9,11-12,16H,4-6,10H2,1-3H3,(H,23,26)(H,24,28)
Stored Murcko scaffold: c1ccc(cc1)C2[CH]N([CH]N2)C[CH]NC3CCCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.469; 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 · 85270378