Molecule card · MolClass #26124
49681599
49681599: 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
- 49681599Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26124
- InChIKey
- OTBXOEAOVRKTNQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CN3Cc1c(ccc(c1Cl)Cl)N=C3(N2)
- Standard InChI
- InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
- Stored Murcko scaffold
- N=1c2ccccc2CN3C1N[CH]C3
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.088 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.217
- 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 · 49681599