Molecule card · MolClass #18505

1606691

1606691: 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: 18505
InChIKey: PSSHJZZCOUUSID-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)Nc1nc(NCCO)nc(n1)Cl
Standard InChI: InChI=1S/C9H16ClN5O/c1-9(2,3)15-8-13-6(10)12-7(14-8)11-4-5-16/h16H,4-5H2,1-3H3,(H2,11,12,13,14,15)
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
839-90-7#5977
1025-15-6#6158
7673-09-8#8191
644401#11134
1913344#11469
1052973#11594
1986026#16012
1986482#17440

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.949; 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.

Auto-fluorescence Prediction
Dataset #13 · 1606691