Molecule card · MolClass #32848

24779103

24779103: 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: 24779103Antifungal Pump Inhibitors · compound_name
MolClass ID: 32848
InChIKey: ZCEYXDUNVARKJP-UHFFFAOYSA-N
Canonical SMILES: CC=1C=CN4C(C=1)=NC(=O)CC4(C)(C(=O)N(CC(=O)NC2CCCC2)c3ccccc3(C))
Standard InChI: InChI=1S/C25H30N4O3/c1-17-12-13-29-21(14-17)27-22(30)15-25(29,3)24(32)28(20-11-7-4-8-18(20)2)16-23(31)26-19-9-5-6-10-19/h4,7-8,11-14,19H,5-6,9-10,15-16H2,1-3H3,(H,26,31)
Stored Murcko scaffold: N=1[CH]CC([CH]N(c2ccccc2)C[CH]NC3CCCC3)N4C=CC=CC14

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.

14721700#40580
24808018#43241
14721759#47707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.912; 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 · 24779103