Molecule card · MolClass #33913

17406923

17406923: 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: 17406923Antifungal Pump Inhibitors · compound_name
MolClass ID: 33913
InChIKey: FCFOQDQBRPDGRI-UHFFFAOYSA-N
Canonical SMILES: CCCCN2C(=O)C(NC(=O)CC(C)C)(C=1C(=O)CC(C)(C)CC=12)C(F)(F)F
Standard InChI: InChI=1S/C20H29F3N2O3/c1-6-7-8-25-13-10-18(4,5)11-14(26)16(13)19(17(25)28,20(21,22)23)24-15(27)9-12(2)3/h12H,6-11H2,1-5H3,(H,24,27)
Stored Murcko scaffold: [N]1[CH]CC=2[CH]CCCC12

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.402; 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 · 17406923