Structure of molecule 30252

Molecule card · MolClass #30252

24817793

24817793: 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
24817793Antifungal Pump Inhibitors · compound_name
24817793Mitochondrial Fusion · compound_name
MolClass ID
30252
InChIKey
RXRZOYMBIKOYFN-UHFFFAOYSA-N
Canonical SMILES
COc2ccnc(NC=NOCc1cccc(c1)C(F)(F)F)c2(C#N)
Standard InChI
InChI=1S/C16H13F3N4O2/c1-24-14-5-6-21-15(13(14)8-20)22-10-23-25-9-11-3-2-4-12(7-11)16(17,18)19/h2-7,10H,9H2,1H3,(H,21,22,23)
Stored Murcko scaffold
N(OCc1ccccc1)=CNc2ncccc2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
79.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.889
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 · 24817793

  • Mitochondrial Fusion

    Dataset #19 · 24817793