Molecule card · MolClass #27748

49643839

49643839: 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: 49643839Antifungal Pump Inhibitors · compound_name
MolClass ID: 27748
InChIKey: RSWGJHLUYNHPMX-UHFFFAOYSA-M
Canonical SMILES: CC(C)C=3CCC1C(=CCC2C(C)(CCCC12(C))C(=O)[O-])C=3
Standard InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1
Stored Murcko scaffold: C1=CCCC2C1=CCC3CCCCC23

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.

514-10-3#7305
514-10-3#9021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.632; 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 · 49643839