Molecule card · MolClass #28325
3715272
3715272: 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
- 3715272Antifungal Pump Inhibitors · compound_name3715272Mitochondrial Fusion · compound_name
- MolClass ID
- 28325
- InChIKey
- SREVFUVQCJFIJQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)C4C=5COc2ccccc2C=5(Nc3nnnn34)
- Standard InChI
- InChI=1S/C19H15N5O3/c1-26-18(25)12-8-6-11(7-9-12)17-14-10-27-15-5-3-2-4-13(15)16(14)20-19-21-22-23-24(17)19/h2-9,17H,10H2,1H3,(H,20,21,23)
- Stored Murcko scaffold
- n1nc2NC=3c4ccccc4OCC3C(c5ccccc5)n2n1
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
- 6
- 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
- 91.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.218
- 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 · 3715272
Mitochondrial Fusion
Dataset #19 · 3715272