Molecule card · MolClass #28394
26666358
26666358: 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
- 26666358Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28394
- InChIKey
- DVRNOHVFGDDCGH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3CC2(CC(=O)N(c1cccc(C)c1)C2(=O))(NN=3)
- Standard InChI
- InChI=1S/C16H17N3O4/c1-3-23-14(21)12-8-16(18-17-12)9-13(20)19(15(16)22)11-6-4-5-10(2)7-11/h4-7,18H,3,8-9H2,1-2H3
- Stored Murcko scaffold
- N1=CCC2([CH]N([CH]C2)c3ccccc3)N1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.279
- 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 · 26666358