Molecule card · MolClass #30327

14739744

14739744: 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: 14739744Antifungal Pump Inhibitors · compound_name
MolClass ID: 30327
InChIKey: YKCFROVKTYTSQT-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)C4=C(N)Oc1ccc(cc1C34(C(=O)NC=2CC(C)(C)CC(=O)C=23))Br
Standard InChI: InChI=1S/C23H25BrN2O5/c1-21(2,3)31-19(28)17-18(25)30-15-7-6-11(24)8-12(15)23(17)16-13(26-20(23)29)9-22(4,5)10-14(16)27/h6-8H,9-10,25H2,1-5H3,(H,26,29)
Stored Murcko scaffold: O1C=CC2([CH]NC3=C2[CH]CCC3)c4ccccc14

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.443; 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 · 14739744