Molecule card · MolClass #31574

24841320

24841320: 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: 24841320Antifungal Pump Inhibitors · compound_name
MolClass ID: 31574
InChIKey: SXOZQAOZAGONHV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)N5CCCn4c5(nc3c4(C(=O)N(Cc2ccccc2(F))C(=O)N3(C)))
Standard InChI: InChI=1S/C24H24FN5O4/c1-27-21-20(22(31)30(24(27)32)14-15-7-4-5-8-17(15)25)29-12-6-11-28(23(29)26-21)18-10-9-16(33-2)13-19(18)34-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3
Stored Murcko scaffold: [N]1[CH]N([CH]c2c1nc3N(c4ccccc4)CCCn32)Cc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.113; 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 · 24841320