Structure of molecule 31275

Molecule card · MolClass #31275

24824341

24824341: 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
24824341Antifungal Pump Inhibitors · compound_name
24824341Mitochondrial Fusion · compound_name
MolClass ID
31275
InChIKey
NZVGAIZFQMFMLI-UHFFFAOYSA-N
Canonical SMILES
N#CC=2C(=N)N(C(=O)NC=2(Cn1cncn1))c3ccc(cc3)Cl
Standard InChI
InChI=1S/C14H10ClN7O/c15-9-1-3-10(4-2-9)22-13(17)11(5-16)12(20-14(22)23)6-21-8-18-7-19-21/h1-4,7-8,17H,6H2,(H,20,23)
Stored Murcko scaffold
n1cnn(c1)CC2=C[CH]N([CH]N2)c3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
110.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.729 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.94
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 · 24824341

  • Mitochondrial Fusion

    Dataset #19 · 24824341