Structure of molecule 29360

Molecule card · MolClass #29360

17509872

17509872: 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
17509872Antifungal Pump Inhibitors · compound_name
17509872Mitochondrial Fusion · compound_name
MolClass ID
29360
InChIKey
QWYFSWNTHZKEBZ-LQFYYXEQSA-N
Canonical SMILES
CC3=CC4=NC(=O)C(=Cc1cc(C)n(c1(C))c2ccccc2(F))C(=N)N4(O3)
Standard InChI
InChI=1S/C20H17FN4O2/c1-11-8-14(13(3)24(11)17-7-5-4-6-16(17)21)10-15-19(22)25-18(23-20(15)26)9-12(2)27-25/h4-10,22H,1-3H3/b15-10-,22-19?
Stored Murcko scaffold
N=1[CH]C(=Cc2ccn(c2)-c3ccccc3)[CH]N4OC=CC14

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
70.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
364.374 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.421
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 · 17509872

  • Mitochondrial Fusion

    Dataset #19 · 17509872