Molecule card · MolClass #33027
7972949
7972949: 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
- 7972949Antifungal Pump Inhibitors · compound_name7972949Mitochondrial Fusion · compound_name
- MolClass ID
- 33027
- InChIKey
- FTNOBBFHMFNBPH-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Oc3c4CCCN5CCOc(cc3(C=2CCCC1=2))c45
- Standard InChI
- InChI=1S/C17H17NO3/c19-17-11-4-1-3-10(11)13-9-14-15-12(16(13)21-17)5-2-6-18(15)7-8-20-14/h9H,1-8H2
- Stored Murcko scaffold
- O1[CH]C2=C(c3cc4OCCN5c4c(c13)CCC5)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · 7972949
Mitochondrial Fusion
Dataset #19 · 7972949