Molecule card · MolClass #30861

24814040

24814040: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24814040Antifungal Pump Inhibitors · compound_name
24814040Mitochondrial Fusion · compound_name
MolClass ID: 30861
InChIKey: MUFANOZNTRPWEK-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)Cn3cccc3(C1=NC(CO1)c2ccccc2))c4ccccc4
Standard InChI: InChI=1S/C22H21N3O2/c1-24(18-11-6-3-7-12-18)21(26)15-25-14-8-13-20(25)22-23-19(16-27-22)17-9-4-2-5-10-17/h2-14,19H,15-16H2,1H3
Stored Murcko scaffold: [N]([CH]Cn1cccc1C2=NC(c3ccccc3)CO2)c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.525; 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 · 24814040
Mitochondrial Fusion
Dataset #19 · 24814040