Molecule card · MolClass #11134

644401

644401: 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

Imported compound names: 644401HSP90 PPI Inhibition · compound_name
MolClass ID: 11134
InChIKey: MTXMMWMRQLLESX-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc1nc(C#N)nc(NC(C)C)n1
Standard InChI: InChI=1S/C10H16N6/c1-6(2)12-9-14-8(5-11)15-10(16-9)13-7(3)4/h6-7H,1-4H3,(H2,12,13,14,15,16)
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
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 220.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.225; 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.

HSP90 PPI Inhibition
Dataset #9 · 644401