Molecule card · MolClass #18395

1933614

1933614: 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: 18395
InChIKey: CDYSRBRDJUCIFE-FXBPSFAMSA-N
Canonical SMILES: CCC13(CC2CC(C1)CC(C2)(C3)C(=O)NN=C5CN4CCC5(CC4))
Standard InChI: InChI=1S/C20H31N3O/c1-2-19-8-14-7-15(9-19)11-20(10-14,13-19)18(24)22-21-17-12-23-5-3-16(17)4-6-23/h14-16H,2-13H2,1H3,(H,22,24)/b21-17-
Stored Murcko scaffold: N(N[CH]C12CC3CC(CC(C3)C1)C2)=C4CN5CCC4CC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.398; 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 · 1933614