Molecule card · MolClass #31327
14721551
14721551: 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
- 14721551Antifungal Pump Inhibitors · compound_name14721551Mitochondrial Fusion · compound_name
- MolClass ID
- 31327
- InChIKey
- BNLNIDMXFUKQJC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC3C(C1)N(C(C)=O)c2ccccc2C3(C)(C)
- Standard InChI
- InChI=1S/C18H25NO/c1-12-9-10-15-17(11-12)19(13(2)20)16-8-6-5-7-14(16)18(15,3)4/h5-8,12,15,17H,9-11H2,1-4H3
- Stored Murcko scaffold
- [N]1c2ccccc2CC3CCCCC13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.39
- 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 · 14721551
Mitochondrial Fusion
Dataset #19 · 14721551