Molecule card · MolClass #30793
24799573
24799573: 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
- 24799573Antifungal Pump Inhibitors · compound_name24799573Mitochondrial Fusion · compound_name
- MolClass ID
- 30793
- InChIKey
- FZJRGVBAIKUEGS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CCCNC(=O)CC2C(=O)NCCN2(Cc1ccoc1)
- Standard InChI
- InChI=1S/C16H23N3O5/c1-23-15(21)3-2-5-17-14(20)9-13-16(22)18-6-7-19(13)10-12-4-8-24-11-12/h4,8,11,13H,2-3,5-7,9-10H2,1H3,(H,17,20)(H,18,22)
- Stored Murcko scaffold
- o1ccc(c1)CN2C[CH]NCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.971
- 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 · 24799573
Mitochondrial Fusion
Dataset #19 · 24799573