Structure of molecule 27986

Molecule card · MolClass #27986

24817271

24817271: 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
24817271Antifungal Pump Inhibitors · compound_name
24817271Mitochondrial Fusion · compound_name
MolClass ID
27986
InChIKey
WCMLUJHZCYBMFD-UHFFFAOYSA-N
Canonical SMILES
Nc1nnc2cc(O)n(nc12)c3cccc(c3)C(F)(F)F
Standard InChI
InChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)20-9(21)5-8-10(19-20)11(16)18-17-8/h1-5,21H,(H2,16,18)
Stored Murcko scaffold
n1nc-2ccn(nc2c1)-c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
89.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.22 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.573
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 · 24817271

  • Mitochondrial Fusion

    Dataset #19 · 24817271