Molecule card · MolClass #25945

24841449

24841449: 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: 24841449Antifungal Pump Inhibitors · compound_name
MolClass ID: 25945
InChIKey: GCIKKGSNXSCKCP-HUKVCQRGSA-N
Canonical SMILES: CC(C)CC1NC(=O)C23(C(=O)C=CC(O)C(O)CCC(C)=CC3(C=C(C)C(C)C12))
Standard InChI: InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+
Stored Murcko scaffold: C1=CCCCCC=CC2C=CCC3CN[CH]C23[CH]1

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.46; 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 · 24841449