Molecule card · MolClass #7323

102234-07-1

102234-07-1: 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: 7323
InChIKey: YXDMBBDFYLRLKK-UHFFFAOYSA-N
Canonical SMILES: O=C3NC1(CCCCC1)C(=O)N3(CCN2CC2)
Standard InChI: InChI=1S/C12H19N3O2/c16-10-12(4-2-1-3-5-12)13-11(17)15(10)9-8-14-6-7-14/h1-9H2,(H,13,17)
Stored Murcko scaffold: [CH]1NC2([CH]N1CCN3CC3)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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.477; 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 · 102234-07-1
Ames Categorization
Dataset #6 · 102234-07-1