Molecule card · MolClass #26984
3714053
3714053: 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
- 3714053Antifungal Pump Inhibitors · compound_name3714053Mitochondrial Fusion · compound_name
- MolClass ID
- 26984
- InChIKey
- AUHAJNWKRASWEJ-UHFFFAOYSA-N
- Canonical SMILES
- Cn2nc(N)c1=C(N=P(N=c12)(N3CCOCC3)N4CCOCC4)c5ccccc5
- Standard InChI
- InChI=1S/C19H26N7O2P/c1-24-19-16(18(20)21-24)17(15-5-3-2-4-6-15)22-29(23-19,25-7-11-27-12-8-25)26-9-13-28-14-10-26/h2-6H,7-14H2,1H3,(H2,20,21)
- Stored Murcko scaffold
- n1cc2c(np(nc2-c3ccccc3)(N4CCOCC4)N5CCOCC5)[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.189
- 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 · 3714053
Mitochondrial Fusion
Dataset #19 · 3714053