Molecule card · MolClass #29703

4241097

4241097: 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: 4241097Antifungal Pump Inhibitors · compound_name
4241097Mitochondrial Fusion · compound_name
MolClass ID: 29703
InChIKey: FSIFJWLEOJOTCN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C(C(=O)N(C)C)Sc3ncnc2c3(nnn2(c1ccc(F)cc1))
Standard InChI: InChI=1S/C16H15FN6O2S/c1-9(24)13(16(25)22(2)3)26-15-12-14(18-8-19-15)23(21-20-12)11-6-4-10(17)5-7-11/h4-8,13H,1-3H3
Stored Murcko scaffold: n1nn(c2ncncc12)-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.

49676848#27297
49669983#28216
24815958#37088
7970427#37845
24815955#37905
4250765#38544
4240956#39103
4246789#39433
4247314#40475
7971173#41492
4241749#41498
4242366#42990
4244426#43017
4245271#45270
4247442#46875
4249063#48462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 119.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.053; 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 · 4241097
Mitochondrial Fusion
Dataset #19 · 4241097