Molecule card · MolClass #43100
4249791
4249791: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4249791Mitochondrial Fusion · compound_name
- MolClass ID
- 43100
- InChIKey
- ORNBDSJIMYBQKE-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(cc1C(=O)N3C=CC=CC3(=Nc12))C(=O)N5CCCc4ccccc45
- Standard InChI
- InChI=1S/C21H18N4O2/c1-23-17(21(27)24-12-6-8-14-7-2-3-9-16(14)24)13-15-19(23)22-18-10-4-5-11-25(18)20(15)26/h2-5,7,9-11,13H,6,8,12H2,1H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc([CH]N4c5ccccc5CCC4)[nH]c13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.371
- 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.
Mitochondrial Fusion
Dataset #19 · 4249791