Structure of molecule 29495

Molecule card · MolClass #29495

24821748

24821748: 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
24821748Antifungal Pump Inhibitors · compound_name
24821748Mitochondrial Fusion · compound_name
MolClass ID
29495
InChIKey
JTHRQQGJOBUXAL-UHFFFAOYSA-N
Canonical SMILES
CC=1CC(NC(C#N)=C(C#N)N=1)c2c(F)cccc2Cl
Standard InChI
InChI=1S/C14H10ClFN4/c1-8-5-11(14-9(15)3-2-4-10(14)16)20-13(7-18)12(6-17)19-8/h2-4,11,20H,5H2,1H3
Stored Murcko scaffold
N=1C=CNC(c2ccccc2)CC1

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
71.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.708 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.133
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 · 24821748

  • Mitochondrial Fusion

    Dataset #19 · 24821748