Molecule card · MolClass #33408

49647784

49647784: 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: 49647784Antifungal Pump Inhibitors · compound_name
MolClass ID: 33408
InChIKey: PUWRAXNZOZMMTO-UKLGAOHVSA-N
Canonical SMILES: CCCCCC(O)C=CC2CCC(=O)C2(CCCCCCC(=O)N1CCCCC1(CO))
Standard InChI: InChI=1S/C26H45NO4/c1-2-3-6-12-23(29)17-15-21-16-18-25(30)24(21)13-7-4-5-8-14-26(31)27-19-10-9-11-22(27)20-28/h15,17,21-24,28-29H,2-14,16,18-20H2,1H3/b17-15+/t21-,22?,23-,24+/m0/s1
Stored Murcko scaffold: [CH](N1CCCCC1)CCCCCCC2[CH]CCC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.46; 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 · 49647784