Molecule card · MolClass #26268

85302057

85302057: 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: 85302057Antifungal Pump Inhibitors · compound_name
MolClass ID: 26268
InChIKey: JMXLZQISHPKRGG-WFIDGTIMSA-N
Canonical SMILES: CC34(CCC2C(C(=O)C=C1CC(O)CCC12(C))C4(CC(O)C3(=O)))
Standard InChI: InChI=1S/C19H26O4/c1-18-5-3-11(20)7-10(18)8-14(21)16-12(18)4-6-19(2)13(16)9-15(22)17(19)23/h8,11-13,15-16,20,22H,3-7,9H2,1-2H3/t11-,12?,13?,15+,16?,18-,19-/m0/s1
Stored Murcko scaffold: C=1[CH]C2C3CC[CH]C3CCC2C4C1CCCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.815; 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 · 85302057