Molecule card · MolClass #28747
7977727
7977727: 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
- 7977727Antifungal Pump Inhibitors · compound_name7977727Mitochondrial Fusion · compound_name
- MolClass ID
- 28747
- InChIKey
- STKNVTPWQBBKIJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CC(C)(C)N1)N2CN(CC2(=O))C3CCCCC3)
- Standard InChI
- InChI=1S/C18H33N3O/c1-17(2)10-15(11-18(3,4)19-17)21-13-20(12-16(21)22)14-8-6-5-7-9-14/h14-15,19H,5-13H2,1-4H3
- Stored Murcko scaffold
- [CH]1N(CN(C1)C2CCCCC2)C3CCNCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.043
- 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 · 7977727
Mitochondrial Fusion
Dataset #19 · 7977727