Molecule card · MolClass #34589

24828681

24828681: 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: 24828681Antifungal Pump Inhibitors · compound_name
MolClass ID: 34589
InChIKey: SGPZUQBLCKNHFG-UHFFFAOYSA-N
Canonical SMILES: CCN(CC(=O)Nc1ccc(cc1)NC(C)=O)CC(=O)Nc3ccccc3(C(=O)c2ccccc2)
Standard InChI: InChI=1S/C27H28N4O4/c1-3-31(17-25(33)29-22-15-13-21(14-16-22)28-19(2)32)18-26(34)30-24-12-8-7-11-23(24)27(35)20-9-5-4-6-10-20/h4-16H,3,17-18H2,1-2H3,(H,28,32)(H,29,33)(H,30,34)
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccccc2N[CH]CNC[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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.199; 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 · 24828681