Molecule card · MolClass #5977

839-90-7

839-90-7: 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: 5977
InChIKey: BPXVHIRIPLPOPT-UHFFFAOYSA-N
Canonical SMILES: OCCN1C(=O)N(CCO)C(=O)N(CCO)C1(=O)
Standard InChI: InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2
Stored Murcko scaffold: n1cncnc1

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.

LOPAC 00689#54
SIMAZINE#2285
1007-28-9#2404
542-02-9#2414
108-78-1#2419
139-40-2#2568
87-90-1#2776
1912-24-9#2974
2163-68-0#3469
6190-65-4#4301
3397-62-4#4984
2782-57-2#5957
1025-15-6#6158
7673-09-8#8191
644401#11134
1913344#11469
1052973#11594
1986026#16012
1986482#17440
1606691#18505

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.171; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 839-90-7
Ames Categorization
Dataset #6 · 839-90-7