Molecule card · MolClass #34564

24838432

24838432: 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: 24838432Antifungal Pump Inhibitors · compound_name
MolClass ID: 34564
InChIKey: CBLMCHPYIPMCED-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))NC(=O)CSc4nnc(Cc2cccn2(C))n4(c3ccc(C)cc3)
Standard InChI: InChI=1S/C25H27N5O3S/c1-17-7-10-19(11-8-17)30-23(15-20-6-5-13-29(20)2)27-28-25(30)34-16-24(31)26-18-9-12-21(32-3)22(14-18)33-4/h5-14H,15-16H2,1-4H3,(H,26,31)
Stored Murcko scaffold: n1nc(n(c1SC[CH]Nc2ccccc2)-c3ccccc3)Cc4ccc[nH]4

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.

3238419#10067
C677-0085#24986

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.019; 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 · 24838432