Molecule card · MolClass #27260

49664938

49664938: 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: 49664938Antifungal Pump Inhibitors · compound_name
MolClass ID: 27260
InChIKey: VKNLNUXZCWSEOI-KHEPXHBRSA-M
Canonical SMILES: CC3CCC1C(C)(CO)C(O)CCC1(C)C23(CCC(CO)(CC(=O)[O-])O2)
Standard InChI: InChI=1S/C20H34O6/c1-13-4-5-14-17(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(24)25/h13-15,21-23H,4-12H2,1-3H3,(H,24,25)/p-1/t13-,14?,15+,17+,18+,19+,20-/m1/s1
Stored Murcko scaffold: O1CCCC12CCCC3CCCCC32

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.

2060358#16164
CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2#155943

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.35; 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 · 49664938