Molecule card · MolClass #29414
16953594
16953594: 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
- 16953594Antifungal Pump Inhibitors · compound_name16953594Mitochondrial Fusion · compound_name
- MolClass ID
- 29414
- InChIKey
- ACWMABGTSUPEQB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC1(NCC(C)C)(Oc2ccccc2(O1))
- Standard InChI
- InChI=1S/C14H20N2O4/c1-4-18-13(17)16-14(15-9-10(2)3)19-11-7-5-6-8-12(11)20-14/h5-8,10,15H,4,9H2,1-3H3,(H,16,17)
- Stored Murcko scaffold
- O1c2ccccc2OC1
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.
View all molecules with this scaffold →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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.031
- 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 · 16953594
Mitochondrial Fusion
Dataset #19 · 16953594