Molecule card · MolClass #30339

862254

862254: 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: 862254Antifungal Pump Inhibitors · compound_name
MolClass ID: 30339
InChIKey: ROWZNXJIHYZFIL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3C=6C(=O)CC(C)(C)CC=6(Oc2ncn4nc(nc4(c23))c5cccnc5)
Standard InChI: InChI=1S/C26H23N5O3/c1-26(2)11-18(32)21-19(12-26)34-25-22(20(21)15-6-8-17(33-3)9-7-15)24-29-23(30-31(24)14-28-25)16-5-4-10-27-13-16/h4-10,13-14,20H,11-12H2,1-3H3
Stored Murcko scaffold: n1cccc(c1)-c2nc3c4c(ncn3n2)OC5=C([CH]CCC5)C4c6ccccc6

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.852; 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 · 862254