Molecule card · MolClass #18282
3035513
3035513: 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
- MolClass ID
- 18282
- InChIKey
- JSDQXPUUTXXRIN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1noc2ccccc12)NCCOC45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C21H26N2O3/c24-20(10-18-17-3-1-2-4-19(17)26-23-18)22-5-6-25-21-11-14-7-15(12-21)9-16(8-14)13-21/h1-4,14-16H,5-13H2,(H,22,24)
- Stored Murcko scaffold
- n1oc2ccccc2c1C[CH]NCCOC34CC5CC(CC(C5)C3)C4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.702
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3035513