Molecule card · MolClass #35347

14722641

14722641: 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: 14722641Antifungal Pump Inhibitors · compound_name
MolClass ID: 35347
InChIKey: KLZHEWTWSDYYCR-UHFFFAOYSA-N
Canonical SMILES: COc6ccccc6(CN(Cc1cc2cc3OCCOc3(cc2(nc1(O))))Cc5nnnn5(Cc4ccco4))
Standard InChI: InChI=1S/C27H26N6O5/c1-35-23-7-3-2-5-18(23)14-32(17-26-29-30-31-33(26)16-21-6-4-8-36-21)15-20-11-19-12-24-25(38-10-9-37-24)13-22(19)28-27(20)34/h2-8,11-13H,9-10,14-17H2,1H3,(H,28,34)
Stored Murcko scaffold: n1nc(n(n1)Cc2occc2)CN(Cc3cnc4cc5OCCOc5cc4c3)Cc6ccccc6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.49; 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 · 14722641