Molecule card · MolClass #26487

4254478

4254478: 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: 4254478Antifungal Pump Inhibitors · compound_name
4254478Mitochondrial Fusion · compound_name
MolClass ID: 26487
InChIKey: MLFRVJMBCLJAQS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C5=C(N)OC=1C=C(C)OC(=O)C=1C35(C(=O)N4c2c(cccc23)C(C)=CC4(C)(C))
Standard InChI: InChI=1S/C25H24N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-11H,6,26H2,1-5H3
Stored Murcko scaffold: O1C=CC=2OC=CC3([CH]N4c5c(cccc53)C=CC4)C2[CH]1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.506; 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 · 4254478
Mitochondrial Fusion
Dataset #19 · 4254478