Molecule card · MolClass #6583
NOCAS_M330
NOCAS_M330: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49816811Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 6583
- InChIKey
- HECLRDQVFMWTQS-UHFFFAOYSA-N
- Canonical SMILES
- C=2CC3C1C=CC(C1)C3(C=2)
- Standard InChI
- InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2
- Stored Murcko scaffold
- C1=CC2C3C=CC(C3)C2C1
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.
- NOCAS_M376#2891
- 77-73-6#8958
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 132.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.722
- 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.
Toxicity Benchmark
Dataset #5 · NOCAS_M330
Antifungal Pump Inhibitors
Dataset #18 · 49816811