Structure of molecule 29720

Molecule card · MolClass #29720

14728282

14728282: 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
14728282Antifungal Pump Inhibitors · compound_name
14728282Mitochondrial Fusion · compound_name
MolClass ID
29720
InChIKey
HKYHZJAIPJIMIN-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1ccc(cc1)n4nc(c3CCc2occc2c34)C(F)(F)F
Standard InChI
InChI=1S/C18H13F3N2O3/c1-25-17(24)10-2-4-11(5-3-10)23-15-12-8-9-26-14(12)7-6-13(15)16(22-23)18(19,20)21/h2-5,8-9H,6-7H2,1H3
Stored Murcko scaffold
n1cc2c(-c3ccoc3CC2)n1-c4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
57.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.303 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.839
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 · 14728282

  • Mitochondrial Fusion

    Dataset #19 · 14728282