Molecule card · MolClass #34956

17515616

17515616: 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: 17515616Antifungal Pump Inhibitors · compound_name
MolClass ID: 34956
InChIKey: DMMHMBYZXFIUBJ-UHFFFAOYSA-N
Canonical SMILES: CCCN(CCC)C(=O)CN3C(=O)N(CCCCCC(=O)Nc1ccccc1)C(=O)c2c3(ccs2)
Standard InChI: InChI=1S/C26H34N4O4S/c1-3-15-28(16-4-2)23(32)19-30-21-14-18-35-24(21)25(33)29(26(30)34)17-10-6-9-13-22(31)27-20-11-7-5-8-12-20/h5,7-8,11-12,14,18H,3-4,6,9-10,13,15-17,19H2,1-2H3,(H,27,31)
Stored Murcko scaffold: [N]1[CH]N([CH]c2sccc12)CCCCC[CH]Nc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.824; 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 · 17515616