Molecule card · MolClass #16012

1986026

1986026: 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: 16012
InChIKey: CKXGAEVBLOPBOH-UHFFFAOYSA-N
Canonical SMILES: CCC(C)Nc1nc(nc(n1)SCC(=O)OC)N(C)C
Standard InChI: InChI=1S/C12H21N5O2S/c1-6-8(2)13-10-14-11(17(3)4)16-12(15-10)20-7-9(18)19-5/h8H,6-7H2,1-5H3,(H,13,14,15,16)
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
1986482#17440
1606691#18505

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.72; 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 · 1986026