Molecule card · MolClass #33418

49678538

49678538: 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: 49678538Antifungal Pump Inhibitors · compound_name
MolClass ID: 33418
InChIKey: BPBLWAOACBTLHZ-UHFFFAOYSA-N
Canonical SMILES: C=CCN5C(=O)C3C(C(=O)NC1CCCC1)C2(C)(C=CC3(O2)C5(C(=O)NC4CCCC4))
Standard InChI: InChI=1S/C24H33N3O4/c1-3-14-27-19(21(29)26-16-10-6-7-11-16)24-13-12-23(2,31-24)17(18(24)22(27)30)20(28)25-15-8-4-5-9-15/h3,12-13,15-19H,1,4-11,14H2,2H3,(H,25,28)(H,26,29)
Stored Murcko scaffold: [N]1[CH]C2C([CH]NC3CCCC3)C4OC2(C=C4)C1[CH]NC5CCCC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.943; 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 · 49678538