Molecule card · MolClass #34289

49730902

49730902: 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: 49730902Antifungal Pump Inhibitors · compound_name
MolClass ID: 34289
InChIKey: KGGVHSIWNPOHPV-UHFFFAOYSA-N
Canonical SMILES: CCC4CCCCN4(CCCNC(=O)CN2C(=O)COc1ccc(cc12)S(=O)(=O)N3CCOCC3)
Standard InChI: InChI=1S/C24H36N4O6S/c1-2-19-6-3-4-10-26(19)11-5-9-25-23(29)17-28-21-16-20(7-8-22(21)34-18-24(28)30)35(31,32)27-12-14-33-15-13-27/h7-8,16,19H,2-6,9-15,17-18H2,1H3,(H,25,29)
Stored Murcko scaffold: O1c2ccc(SN3CCOCC3)cc2N([CH]C1)C[CH]NCCCN4CCCCC4

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: 9; 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: 116.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.548; 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 · 49730902