Structure of molecule 27215

Molecule card · MolClass #27215

17409569

17409569: 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
17409569Antifungal Pump Inhibitors · compound_name
17409569Mitochondrial Fusion · compound_name
MolClass ID
27215
InChIKey
LWEPJVULZOFUOE-UHFFFAOYSA-N
Canonical SMILES
O=C1CC(=O)C(C(C1)c2c(F)cccc2Cl)n3cncn3
Standard InChI
InChI=1S/C14H11ClFN3O2/c15-10-2-1-3-11(16)13(10)9-4-8(20)5-12(21)14(9)19-7-17-6-18-19/h1-3,6-7,9,14H,4-5H2
Stored Murcko scaffold
n1cnn(c1)C2[CH]C[CH]CC2c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
64.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.708 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.097
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 · 17409569

  • Mitochondrial Fusion

    Dataset #19 · 17409569