Molecule card · MolClass #14599
3574245
3574245: 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
- 14599
- InChIKey
- VRYWDMJXNAMAGE-UHFFFAOYSA-N
- Canonical SMILES
- N=C1C=CC=5C(=C1)Oc2cc(ccc2C=5(c3ccc(cc3)Oc4ccccc4))N6CCCCC6
- Standard InChI
- InChI=1S/C30H26N2O2/c31-22-11-15-26-28(19-22)34-29-20-23(32-17-5-2-6-18-32)12-16-27(29)30(26)21-9-13-25(14-10-21)33-24-7-3-1-4-8-24/h1,3-4,7-16,19-20,31H,2,5-6,17-18H2
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)C3=c4ccccc4Oc5cc(ccc53)N6CCCCC6
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
- 2
- 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
- 45.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.01
- 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 · 3574245