Molecule card · MolClass #17279

1127798

1127798: 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: 17279
InChIKey: LENXQJQKQUFHOY-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(CC(C)(C)N1)N2CCC(=O)NC2=S)
Standard InChI: InChI=1S/C13H23N3OS/c1-12(2)7-9(8-13(3,4)15-12)16-6-5-10(17)14-11(16)18/h9,15H,5-8H2,1-4H3,(H,14,17,18)
Stored Murcko scaffold: [CH]1N[CH]CCN1C2CCNCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.947; 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 · 1127798