Molecule card · MolClass #30191
3711409
3711409: 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
- 3711409Antifungal Pump Inhibitors · compound_name3711409Mitochondrial Fusion · compound_name
- MolClass ID
- 30191
- InChIKey
- NHNFJLFELKERTQ-UHFFFAOYSA-N
- Canonical SMILES
- C=Cn1c4CCCCc4(cc1P(N2CCOCC2)(N3CCOCC3)=S)
- Standard InChI
- InChI=1S/C18H28N3O2PS/c1-2-21-17-6-4-3-5-16(17)15-18(21)24(25,19-7-11-22-12-8-19)20-9-13-23-14-10-20/h2,15H,1,3-14H2
- Stored Murcko scaffold
- O1CCN(P(c2cc3c([nH]2)CCCC3)N4CCOCC4)CC1
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
- 4
- 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
- 71.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 3711409
Mitochondrial Fusion
Dataset #19 · 3711409