Molecule card · MolClass #30347
24840629
24840629: 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
- 24840629Antifungal Pump Inhibitors · compound_name3711501Mitochondrial Fusion · compound_name
- MolClass ID
- 30347
- InChIKey
- SDABKOZVIDAHOQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC1=NP(=NC(=C1(C))N2CCOCC2)(N3CCOCC3)N4CCOCC4
- Standard InChI
- InChI=1S/C18H32N5O3P/c1-3-17-16(2)18(21-4-10-24-11-5-21)20-27(19-17,22-6-12-25-13-7-22)23-8-14-26-15-9-23/h3-15H2,1-2H3
- Stored Murcko scaffold
- n1ccc(np1(N2CCOCC2)N3CCOCC3)N4CCOCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.444
- 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 · 24840629
Mitochondrial Fusion
Dataset #19 · 3711501