Molecule card · MolClass #27623
864873
864873: 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
- 864873Antifungal Pump Inhibitors · compound_name864873Mitochondrial Fusion · compound_name
- MolClass ID
- 27623
- InChIKey
- YXAYOHWXSOADHL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2c(n1)nn3c(cc(C)nc23)NCCOCCO
- Standard InChI
- InChI=1S/C16H21N5O2/c1-10-8-11(2)18-15-14(10)16-19-12(3)9-13(21(16)20-15)17-4-6-23-7-5-22/h8-9,17,22H,4-7H2,1-3H3
- Stored Murcko scaffold
- n1cccc2c1nn3cccnc23
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.586
- 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 · 864873
Mitochondrial Fusion
Dataset #19 · 864873