Molecule card · MolClass #30618

26668393

26668393: 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: 26668393Antifungal Pump Inhibitors · compound_name
MolClass ID: 30618
InChIKey: FGHUAHMBZBDDOQ-UHFFFAOYSA-N
Canonical SMILES: O=C5C=CC=C6C1CC(CN(C1)c4ncnc3c4(cnn3(c2ccc(cc2)Cl)))CN56
Standard InChI: InChI=1S/C22H19ClN6O/c23-16-4-6-17(7-5-16)29-22-18(9-26-29)21(24-13-25-22)27-10-14-8-15(12-27)19-2-1-3-20(30)28(19)11-14/h1-7,9,13-15H,8,10-12H2
Stored Murcko scaffold: n1cnc(c2cnn(-c3ccccc3)c12)N4CC5C6=CC=C[CH]N6CC(C4)C5

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.

1977037#14660
O=C1C=CC=C2C3CC(CN(C3)c3ncnc4n(ncc34)c3ccccc3)CN12#151692

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.88 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.558; 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 · 26668393