Molecule card · MolClass #25645

49681800

49681800: 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: 49681800Antifungal Pump Inhibitors · compound_name
26719814Mitochondrial Fusion · compound_name
MolClass ID: 25645
InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-N
Canonical SMILES: CC(C)C47(OC7(C1OC15(C6(C)(CCC=2C(=O)OCC=2C6(CC3OC35(C4(O)))))))
Standard InChI: InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Stored Murcko scaffold: O1[CH]C2=C(C1)C3CC4OC54CC6OC6C7OC75C3CC2

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.007; 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 · 49681800
Mitochondrial Fusion
Dataset #19 · 26719814