Structure of molecule 27149

Molecule card · MolClass #27149

14728350

14728350: 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
14728350Antifungal Pump Inhibitors · compound_name
14728350Mitochondrial Fusion · compound_name
MolClass ID
27149
InChIKey
ZUGDHVGQUMCMSJ-QRVIBDJDSA-N
Canonical SMILES
O=C2NN3C(=O)C=4CCCCC=4(N=C3(C2(=NNc1cccc(c1)C(F)(F)F)))
Standard InChI
InChI=1S/C17H14F3N5O2/c18-17(19,20)9-4-3-5-10(8-9)22-23-13-14-21-12-7-2-1-6-11(12)16(27)25(14)24-15(13)26/h3-5,8,22H,1-2,6-7H2,(H,24,26)/b23-13-
Stored Murcko scaffold
N(Nc1ccccc1)=C2[CH]NN3[CH]C4=C(N=C23)CCCC4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
86.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.209
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 · 14728350

  • Mitochondrial Fusion

    Dataset #19 · 14728350