Structure of molecule 30916

Molecule card · MolClass #30916

24835194

24835194: 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
24835194Antifungal Pump Inhibitors · compound_name
24835194Mitochondrial Fusion · compound_name
MolClass ID
30916
InChIKey
ZNHMNFRZOKUDJY-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C3Nc2nnc(n2C(C)(O)C3(C(=O)OC))C(F)(F)F
Standard InChI
InChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-4-6-9(26-2)7-5-8)20-14-22-21-13(23(14)15)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,22)
Stored Murcko scaffold
n1nc2NC(c3ccccc3)CCn2c1

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
6
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
98.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.326 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.856
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 · 24835194

  • Mitochondrial Fusion

    Dataset #19 · 24835194