Molecule card · MolClass #30276
14744411
14744411: 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
- 14744411Antifungal Pump Inhibitors · compound_name14744411Mitochondrial Fusion · compound_name
- MolClass ID
- 30276
- InChIKey
- QAPAUZMGPWJDRT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cn3cnc2c3(C(=O)N(CC(O)c1ccccc1)C(=O)N2(CC(C)C))
- Standard InChI
- InChI=1S/C21H28N4O3/c1-14(2)10-23-13-22-19-18(23)20(27)25(21(28)24(19)11-15(3)4)12-17(26)16-8-6-5-7-9-16/h5-9,13-15,17,26H,10-12H2,1-4H3
- Stored Murcko scaffold
- n1c[nH]c2[CH]N([CH][N]c12)CCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.107
- 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 · 14744411
Mitochondrial Fusion
Dataset #19 · 14744411