Molecule card · MolClass #15888
1986430
1986430: 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
- 15888
- InChIKey
- RRSMVAZHEVQJRG-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)c3cc(NCC(=O)O)c5C(=O)c2ccccc2c4onc3c45
- Standard InChI
- InChI=1S/C22H22N4O4/c1-2-25-7-9-26(10-8-25)16-11-15(23-12-17(27)28)18-19-20(16)24-30-22(19)14-6-4-3-5-13(14)21(18)29/h3-6,11,23H,2,7-10,12H2,1H3,(H,27,28)
- Stored Murcko scaffold
- n1oc2c3ccccc3cc4ccc(c1c42)N5CCNCC5
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.
- 5308727#9922
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.217
- 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 · 1986430