Molecule card · MolClass #29506
4240971
4240971: 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
- 4240971Antifungal Pump Inhibitors · compound_name4240971Mitochondrial Fusion · compound_name
- MolClass ID
- 29506
- InChIKey
- YVDGIGVQTHQLDP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnc2c3CCCCc3(ccc2(c1(O)))
- Standard InChI
- InChI=1S/C16H17NO3/c1-2-20-16(19)13-9-17-14-11-6-4-3-5-10(11)7-8-12(14)15(13)18/h7-9H,2-6H2,1H3,(H,17,18)
- Stored Murcko scaffold
- n1cccc2ccc3c(c12)CCCC3
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
- 59.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.758
- 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 · 4240971
Mitochondrial Fusion
Dataset #19 · 4240971