Molecule card · MolClass #32471
17504812
17504812: 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
- 17504812Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32471
- InChIKey
- VHVJCLWOXHRPDC-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3cc4c(N)nn(C(=O)c1ccccc1[N+](=O)[O-])c4(nc3(c2))
- Standard InChI
- InChI=1S/C18H13N5O4/c1-27-11-7-6-10-8-13-16(19)21-22(17(13)20-14(10)9-11)18(24)12-4-2-3-5-15(12)23(25)26/h2-9H,1H3,(H2,19,21)
- Stored Murcko scaffold
- n1cc2cc3ccccc3nc2n1[CH]c4ccccc4
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
- 4
- 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
- 126.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.578
- 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 · 17504812