Structure of molecule 32771

Molecule card · MolClass #32771

4262713

4262713: 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
4262713Antifungal Pump Inhibitors · compound_name
4262713Mitochondrial Fusion · compound_name
MolClass ID
32771
InChIKey
DFBJMPDGAASCPO-UHFFFAOYSA-N
Canonical SMILES
Cn3ncc(C#N)c3(NC(=O)C1CC(=NO1)c2c(F)cccc2Cl)
Standard InChI
InChI=1S/C15H11ClFN5O2/c1-22-14(8(6-18)7-19-22)20-15(23)12-5-11(21-24-12)13-9(16)3-2-4-10(13)17/h2-4,7,12H,5H2,1H3,(H,20,23)
Stored Murcko scaffold
N=1OC([CH]Nc2ccn[nH]2)CC1c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
92.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.732 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.689
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 · 4262713

  • Mitochondrial Fusion

    Dataset #19 · 4262713