Molecule card · MolClass #27753

22400533

22400533: 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: 22400533Antifungal Pump Inhibitors · compound_name
22400533Mitochondrial Fusion · compound_name
MolClass ID: 27753
InChIKey: LHNZJZXYTLIGEY-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)N4N=C2C1CCN(CC1)C2C4(c3ccc(C)cc3)
Standard InChI: InChI=1S/C18H23N3O/c1-3-15(22)21-17(14-6-4-12(2)5-7-14)18-16(19-21)13-8-10-20(18)11-9-13/h4-7,13,17-18H,3,8-11H2,1-2H3
Stored Murcko scaffold: N=1[N]C(c2ccccc2)C3C1C4CCN3CC4

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.

1785293#18405
17403443#37675
17403280#37875
22400534#38613
[O-][N+](=O)c1cccc(c1)C1C2N3CCC(CC3)C2=NN1C(C)=O#151169
COc1ccc(cc1)C1C2N3CCC(CC3)C2=NN1C(C)=O#151170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.555; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 22400533
Mitochondrial Fusion
Dataset #19 · 22400533