Molecule card · MolClass #32344
17387503
17387503: 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
- 17387503Antifungal Pump Inhibitors · compound_name17387503Mitochondrial Fusion · compound_name
- MolClass ID
- 32344
- InChIKey
- UXBMSVKNAHBVDL-NTCAYCPXSA-N
- Canonical SMILES
- CC(C)N=C1c2ccccc2(OC(O)=C1(NC(C)=O))
- Standard InChI
- InChI=1S/C14H16N2O3/c1-8(2)15-12-10-6-4-5-7-11(10)19-14(18)13(12)16-9(3)17/h4-8,18H,1-3H3,(H,16,17)/b15-12+
- Stored Murcko scaffold
- O1C=C[CH]c2ccccc12
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.
- EUGENITOL#2105
- 7-METHOXYCHROMONE#2114
- HETEROPEUCENIN, METHYL ETHER#2165
- PEUCENIN#2166
- ISOEUGENITOL#2186
- ANHYDROBRAZILIC ACID#2187
- 832324#12014
- 1911517#16588
- 4248087#25802
- 14728558#26586
- 26728630#27283
- 859633#30814
- 22412793#31306
- 14735979#31571
- 26726970#32248
- 14736511#32715
- 14719264#33553
- 17388559#38750
- 24813990#42234
- 24823690#42326
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.93
- 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 · 17387503
Mitochondrial Fusion
Dataset #19 · 17387503