Molecule card · MolClass #33951
24804117
24804117: 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
- 24804117Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33951
- InChIKey
- VTOIWHGYZDGCRG-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)NC(=O)C3=C5(N=C1c4ccccc4(C(O)=C1C3(c2ccc(O)cc2)))
- Standard InChI
- InChI=1S/C21H15N3O4/c1-24-19-16(20(27)23-21(24)28)14(10-6-8-11(25)9-7-10)15-17(22-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,25-26H,1H3,(H,23,27,28)
- Stored Murcko scaffold
- [N]1[CH]N[CH]C2=C1N=C3c4ccccc4C=C3C2c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.724
- 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 · 24804117