Molecule card · MolClass #17743

1269892

1269892: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 17743
InChIKey: LFRLNMORBSXOKM-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)N(O)C2N(C)C(=O)N(CCC1=CCCCC1)C2(C)(C)
Standard InChI: InChI=1S/C16H28N4O3/c1-16(2)13(20(23)14(21)17-3)18(4)15(22)19(16)11-10-12-8-6-5-7-9-12/h8,13,23H,5-7,9-11H2,1-4H3,(H,17,21)
Stored Murcko scaffold: [N]1[CH]N(CC1)CCC2=CCCCC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.229; 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 · 1269892