Molecule card · MolClass #32634

17385981

17385981: 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: 17385981Antifungal Pump Inhibitors · compound_name
17385981Mitochondrial Fusion · compound_name
MolClass ID: 32634
InChIKey: ZDSMTFUXXUYCSA-BRJLIKDPSA-N
Canonical SMILES: CCOC(=O)c2c(C)n(c1ccc(cc1)OC)c3c(CC(C)=NO)c(c(OC)c(O)c23)Br
Standard InChI: InChI=1S/C23H25BrN2O6/c1-6-32-23(28)17-13(3)26(14-7-9-15(30-4)10-8-14)20-16(11-12(2)25-29)19(24)22(31-5)21(27)18(17)20/h7-10,27,29H,6,11H2,1-5H3/b25-12+
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccccc32

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.

1411470#12498
1913824#12513
1915267#12720
26670883#28268
24805898#28535
49649434#33039
14741937#41604
14727753#41807
24819644#47739
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21#151241
CCOC(=O)c1c(C)n(c2ccccc2)c2ccc(O)cc21#154342

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.447; 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 · 17385981
Mitochondrial Fusion
Dataset #19 · 17385981