Molecule card · MolClass #35320

14730255

14730255: 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: 14730255Antifungal Pump Inhibitors · compound_name
MolClass ID: 35320
InChIKey: FPIQHUMBYFWHFH-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(=O)c3ccccc3(NC(=O)c2cc(ccc2(NC(=O)c1ccco1))Cl))
Standard InChI: InChI=1S/C26H20ClN3O5/c1-34-22-10-5-4-9-21(22)30-24(31)17-7-2-3-8-19(17)28-25(32)18-15-16(27)12-13-20(18)29-26(33)23-11-6-14-35-23/h2-15H,1H3,(H,28,32)(H,29,33)(H,30,31)
Stored Murcko scaffold: o1cccc1[CH]Nc2ccccc2[CH]Nc3ccccc3[CH]Nc4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.908 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.03; 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 · 14730255