Molecule card · MolClass #33252

22405503

22405503: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22405503Antifungal Pump Inhibitors · compound_name
22405503Mitochondrial Fusion · compound_name
MolClass ID: 33252
InChIKey: FLSSXYPKPLFNLK-RTBURBONSA-N
Canonical SMILES: COc2ccc1C(O)C3c4cc5OCOc5(cc4(CCN3(Cc1c2(OC))))
Standard InChI: InChI=1S/C20H21NO5/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3/t18-,19-/m1/s1
Stored Murcko scaffold: O1c2cc3c(cc2OC1)C4N(Cc5ccccc5C4)CC3

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.

(d,l)-Tetrahydroberberine#1397

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.833; 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 · 22405503
Mitochondrial Fusion
Dataset #19 · 22405503