Molecule card · MolClass #30277
850367
850367: 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
- 850367Antifungal Pump Inhibitors · compound_name850367Mitochondrial Fusion · compound_name
- MolClass ID
- 30277
- InChIKey
- PJOCCLBYQQYXFA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)CN(C1CCCC1)C(=O)C3(C)(CC(=O)N=C2C=CC=C(C)N23)
- Standard InChI
- InChI=1S/C21H30N4O3/c1-14(2)22-19(27)13-24(16-9-5-6-10-16)20(28)21(4)12-18(26)23-17-11-7-8-15(3)25(17)21/h7-8,11,14,16H,5-6,9-10,12-13H2,1-4H3,(H,22,27)
- Stored Murcko scaffold
- N=1[CH]CC([CH][N]C2CCCC2)N3C=CC=CC13
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.
- 24796883#37423
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 82.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.847
- 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 · 850367
Mitochondrial Fusion
Dataset #19 · 850367