Molecule card · MolClass #7049

NOCAS_M108

NOCAS_M108: 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: 7049
InChIKey: OUPZKGBUJRBPGC-UHFFFAOYSA-N
Canonical SMILES: O=C4N(CC1CO1)C(=O)N(CC2CO2)C(=O)N4(CC3CO3)
Standard InChI: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2
Stored Murcko scaffold: O1CC1CN2[CH]N([CH]N([CH]2)CC3OC3)CC4OC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.264 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.133; 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 · NOCAS_M108
Ames Categorization
Dataset #6 · 2451-62-9