Molecule card · MolClass #28481
7974968
7974968: 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
- 7974968Antifungal Pump Inhibitors · compound_name7974968Mitochondrial Fusion · compound_name
- MolClass ID
- 28481
- InChIKey
- FTANTFDDWBMRRV-PTNGSMBKSA-N
- Canonical SMILES
- ON=C3C1(CCCCC1)C(=O)N(O)C23(CCCC=C2)
- Standard InChI
- InChI=1S/C14H20N2O3/c17-12-13(7-3-1-4-8-13)11(15-18)14(16(12)19)9-5-2-6-10-14/h5,9,18-19H,1-4,6-8,10H2/b15-11-
- Stored Murcko scaffold
- [N]1[CH]C2([CH]C13C=CCCC3)CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.488
- 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 · 7974968
Mitochondrial Fusion
Dataset #19 · 7974968