Molecule card · MolClass #29155

26663907

26663907: 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: 26663907Antifungal Pump Inhibitors · compound_name
MolClass ID: 29155
InChIKey: FFNPMNMAAMCSOA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1N4C=Nc5c3c2CCCCc2c(nc3sc5(C4(=O)))N6CCOCC6
Standard InChI: InChI=1S/C24H24N4O2S/c1-15-6-2-5-9-18(15)28-14-25-20-19-16-7-3-4-8-17(16)22(27-10-12-30-13-11-27)26-23(19)31-21(20)24(28)29/h2,5-6,9,14H,3-4,7-8,10-13H2,1H3
Stored Murcko scaffold: N1=CN([CH]c2sc3nc(c4c(c3c12)CCCC4)N5CCOCC5)c6ccccc6

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.927; 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 · 26663907