Molecule card · MolClass #29940
24818675
24818675: 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
- 24818675Antifungal Pump Inhibitors · compound_name24818675Mitochondrial Fusion · compound_name
- MolClass ID
- 29940
- InChIKey
- NVHBUVISLQXQMY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCl)C3Cc2c(ccc1ccccc12)O3
- Standard InChI
- InChI=1S/C15H14ClNO2/c16-7-8-17-15(18)14-9-12-11-4-2-1-3-10(11)5-6-13(12)19-14/h1-6,14H,7-9H2,(H,17,18)
- Stored Murcko scaffold
- O1c2ccc3ccccc3c2CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.089
- 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 · 24818675
Mitochondrial Fusion
Dataset #19 · 24818675