Structure of molecule 34077

Molecule card · MolClass #34077

4256391

4256391: 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
4256391Antifungal Pump Inhibitors · compound_name
4256391Mitochondrial Fusion · compound_name
MolClass ID
34077
InChIKey
NNCYRJBFMXCZRN-UHFFFAOYSA-N
Canonical SMILES
CC(C)CC(=O)NC2(C(=O)NC1=C2(C(=O)N(C)C(=O)N1(C)))C(F)(F)F
Standard InChI
InChI=1S/C14H17F3N4O4/c1-6(2)5-7(22)19-13(14(15,16)17)8-9(18-11(13)24)20(3)12(25)21(4)10(8)23/h6H,5H2,1-4H3,(H,18,24)(H,19,22)
Stored Murcko scaffold
n1cnc2N[CH]Cc2c1

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
98.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.305 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.11
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 · 4256391

  • Mitochondrial Fusion

    Dataset #19 · 4256391