Molecule card · MolClass #17912

2062219

2062219: 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: 17912
InChIKey: RUESADIMKKATPO-KNTRCKAVSA-N
Canonical SMILES: CC(C)CN3C(=O)C(=NC1CCCNC1)c2ccccc23
Standard InChI: InChI=1S/C17H17N3O/c1-12(2)11-20-15-8-4-3-7-14(15)16(17(20)21)19-13-6-5-9-18-10-13/h3-10,12H,11H2,1-2H3/b19-16+
Stored Murcko scaffold: n1cccc(N=C2[CH][N]c3ccccc32)c1

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.486; 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 · 2062219