Molecule card · MolClass #28909

14728622

14728622: 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: 14728622Antifungal Pump Inhibitors · compound_name
MolClass ID: 28909
InChIKey: LBDOOMDUIFCAPU-LOTZCKLESA-N
Canonical SMILES: COc1ccc(cc1)OC6C=CC(OC6(CON=C(C)CCN3CCc4nc(c2ccccc2)c(cc4(C3))c5ccccc5))c7ccccc7
Standard InChI: InChI=1S/C43H43N3O4/c1-31(45-48-30-42-41(49-37-20-18-36(47-2)19-21-37)23-22-40(50-42)33-14-8-4-9-15-33)24-26-46-27-25-39-35(29-46)28-38(32-12-6-3-7-13-32)43(44-39)34-16-10-5-11-17-34/h3-23,28,40-42H,24-27,29-30H2,1-2H3/b45-31+/t40-,41-,42+/m0/s1
Stored Murcko scaffold: N(OCC1OC(C=CC1Oc2ccccc2)c3ccccc3)=CCCN4Cc5cc(-c6ccccc6)c(nc5CC4)-c7ccccc7

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 665.821 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.625; 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 · 14728622