Molecule card · MolClass #12792
1143985
1143985: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4254663Antifungal Pump Inhibitors · compound_name4254663Mitochondrial Fusion · compound_name
- MolClass ID
- 12792
- InChIKey
- AIBRSQPCCIXKIF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCNc2cc3ccccc3(cc12)
- Standard InChI
- InChI=1S/C13H11NO/c15-13-5-6-14-12-8-10-4-2-1-3-9(10)7-11(12)13/h1-4,7-8,14H,5-6H2
- Stored Murcko scaffold
- c1ccc2cc3NCC[CH]c3cc2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.773
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1143985
Antifungal Pump Inhibitors
Dataset #18 · 4254663
Mitochondrial Fusion
Dataset #19 · 4254663