Molecule card · MolClass #31075

4243680

4243680: 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: 4243680Antifungal Pump Inhibitors · compound_name
4243680Mitochondrial Fusion · compound_name
MolClass ID: 31075
InChIKey: HLEYJSQUESAVIU-JQIJEIRASA-N
Canonical SMILES: C=CCOC(O)=C3C(C)=Nc1nnnn1C3(c2cc(ccc2(OC))OC)
Standard InChI: InChI=1S/C17H19N5O4/c1-5-8-26-16(23)14-10(2)18-17-19-20-21-22(17)15(14)12-9-11(24-3)6-7-13(12)25-4/h5-7,9,15,23H,1,8H2,2-4H3/b16-14+
Stored Murcko scaffold: n1nc2N=C[CH]C(c3ccccc3)n2n1

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.

14738545#36676
7976158#36910
14738480#36928
4245025#37183
14726452#37316
4252166#37376
14737679#37384

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.116; 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 · 4243680
Mitochondrial Fusion
Dataset #19 · 4243680