Molecule card · MolClass #29627
26666029
26666029: 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
- 26666029Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29627
- InChIKey
- BZOFNDDXXUWKIW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C4N=C(N)N=C3NC(=O)c2ccccc2N34
- Standard InChI
- InChI=1S/C17H15N5O/c1-10-6-8-11(9-7-10)14-19-16(18)21-17-20-15(23)12-4-2-3-5-13(12)22(14)17/h2-9,14H,1H3,(H3,18,19,20,21,23)
- Stored Murcko scaffold
- N=1C=NC(c2ccccc2)N3C1N[CH]c4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.654
- 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 · 26666029