Molecule card · MolClass #31747
14727582
14727582: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14727582Antifungal Pump Inhibitors · compound_name14727582Mitochondrial Fusion · compound_name
- MolClass ID
- 31747
- InChIKey
- QCGPTIWVWRWHLD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2cc(nc1ccc(cc12)Br)C3CC3)N4N=C(CC4(O)(C(F)F))C(F)F
- Standard InChI
- InChI=1S/C18H14BrF4N3O2/c19-9-3-4-12-10(5-9)11(6-13(24-12)8-1-2-8)16(27)26-18(28,17(22)23)7-14(25-26)15(20)21/h3-6,8,15,17,28H,1-2,7H2
- Stored Murcko scaffold
- N1=CCCN1[CH]c2cc(nc3ccccc32)C4CC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.571
- 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 · 14727582
Mitochondrial Fusion
Dataset #19 · 14727582