Molecule card · MolClass #34659

24807994

24807994: 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: 24807994Antifungal Pump Inhibitors · compound_name
MolClass ID: 34659
InChIKey: HZDLSYSDWNHYTF-UHFFFAOYSA-N
Canonical SMILES: O=C4NC(=O)C(CCc1ccncc1)(CCc2ccncc2)C(=O)N4(C3CCCCC3)
Standard InChI: InChI=1S/C24H28N4O3/c29-21-24(12-6-18-8-14-25-15-9-18,13-7-19-10-16-26-17-11-19)22(30)28(23(31)27-21)20-4-2-1-3-5-20/h8-11,14-17,20H,1-7,12-13H2,(H,27,29,31)
Stored Murcko scaffold: n1ccc(cc1)CCC2([CH]N[CH]N([CH]2)C3CCCCC3)CCc4ccncc4

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: 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: 92.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.789; 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 · 24807994