Molecule card · MolClass #30827

856066

856066: 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: 856066Antifungal Pump Inhibitors · compound_name
856066Mitochondrial Fusion · compound_name
MolClass ID: 30827
InChIKey: JCZGMYLPCLSUJG-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Nn1c(C)nnc1(C)
Standard InChI: InChI=1S/C7H12N4O/c1-4-7(12)10-11-5(2)8-9-6(11)3/h4H2,1-3H3,(H,10,12)
Stored Murcko scaffold: n1nc[nH]c1

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.

61-82-5#2917
3022751#14788
2060877#15413
ZINC04237615#23602
3714489#29058
858040#29650
24805787#30776
3717869#30917
14743046#32220
859025#33431
24827897#40804
857453#41085
24807159#45507
24806143#47296
17431594#48526
JFD 03155#80494
SPB 01435#81380
CN(C)C=C(Sc1nnc(n1C)C(F)(F)F)C(C)=O#154969

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 168.197 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.013; 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 · 856066
Mitochondrial Fusion
Dataset #19 · 856066