Molecule card · MolClass #5070

24279-91-2

24279-91-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5070
InChIKey: SHHKQEUPHAENFK-UHFFFAOYSA-N
Canonical SMILES: COC(COC(N)=O)C=1C(=O)C(=C(C)C(=O)C=1N2CC2)N3CC3
Standard InChI: InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)
Stored Murcko scaffold: c1cc(ccc1N2CC2)N3CC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.48; 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.

Toxicity Benchmark
Dataset #5 · 24279-91-2
Ames Categorization
Dataset #6 · 24279-91-2