Molecule card · MolClass #31217
24781515
24781515: 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
- 24781515Antifungal Pump Inhibitors · compound_name24781515Mitochondrial Fusion · compound_name
- MolClass ID
- 31217
- InChIKey
- MLQNAOVBWCCFGU-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccon1)C(=O)CC2C(=O)NCCN2(CC(C)(C)C)
- Standard InChI
- InChI=1S/C16H26N4O3/c1-16(2,3)11-20-7-6-17-15(22)13(20)9-14(21)19(4)10-12-5-8-23-18-12/h5,8,13H,6-7,9-11H2,1-4H3,(H,17,22)
- Stored Murcko scaffold
- n1occc1C[N][CH]CC2[CH]NCCN2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.46
- 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 · 24781515
Mitochondrial Fusion
Dataset #19 · 24781515