Molecule card · MolClass #31421
7967933
7967933: 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
- 7967933Antifungal Pump Inhibitors · compound_name7967933Mitochondrial Fusion · compound_name
- MolClass ID
- 31421
- InChIKey
- PSNKLUJXFSXFFU-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(CC1)NC(=O)Cn3ncc2ccccc23
- Standard InChI
- InChI=1S/C16H21N3O/c1-12-6-8-14(9-7-12)18-16(20)11-19-15-5-3-2-4-13(15)10-17-19/h2-5,10,12,14H,6-9,11H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cc2ccccc2n1C[CH]NC3CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.461
- 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 · 7967933
Mitochondrial Fusion
Dataset #19 · 7967933