Molecule card · MolClass #30924
7973685
7973685: 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
- 7973685Antifungal Pump Inhibitors · compound_name7973685Mitochondrial Fusion · compound_name
- MolClass ID
- 30924
- InChIKey
- CKNOIXVHHUOVAW-UHFFFAOYSA-N
- Canonical SMILES
- COC1(CCCCC1)c2cc(nc(N)n2)c3ccccc3
- Standard InChI
- InChI=1S/C17H21N3O/c1-21-17(10-6-3-7-11-17)15-12-14(19-16(18)20-15)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H2,18,19,20)
- Stored Murcko scaffold
- n1cnc(cc1-c2ccccc2)C3CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.047
- 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 · 7973685
Mitochondrial Fusion
Dataset #19 · 7973685