Molecule card · MolClass #34186

56423598

56423598: 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: 56423598Antifungal Pump Inhibitors · compound_name
MolClass ID: 34186
InChIKey: NHILPUIUUHRSGD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNC(=O)C4=CC=2C(=O)N5C=CC=CC5(=NC=2N(Cc3cccnc3)C4(=N))
Standard InChI: InChI=1S/C26H22N6O3/c1-35-19-9-7-17(8-10-19)15-29-25(33)20-13-21-24(30-22-6-2-3-12-31(22)26(21)34)32(23(20)27)16-18-5-4-11-28-14-18/h2-14,27H,15-16H2,1H3,(H,29,33)
Stored Murcko scaffold: n1cccc(c1)CN2[CH]C([CH]NCc3ccccc3)=CC=4[CH]N5C=CC=CC5=NC42

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.964; 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 · 56423598