Molecule card · MolClass #17654

1967303

1967303: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17654
InChIKey: RXNGIRQISULRQN-SREVYHEPSA-N
Canonical SMILES: OC(=O)C=CC(=O)N1CCC3(CC1)(C(=O)NCN3(c2ccccc2))
Standard InChI: InChI=1S/C17H19N3O4/c21-14(6-7-15(22)23)19-10-8-17(9-11-19)16(24)18-12-20(17)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,24)(H,22,23)/b7-6-
Stored Murcko scaffold: [N]1CCC2([CH]NCN2c3ccccc3)CC1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.052; 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 · 1967303