Molecule card · MolClass #9984

3244756

3244756: 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

Imported compound names: 3244756HSP90 PPI Inhibition · compound_name
4251017Mitochondrial Fusion · compound_name
MolClass ID: 9984
InChIKey: JPTLDLHITTZRAB-UHFFFAOYSA-N
Canonical SMILES: CCOC2(N=C(N)C3(C#N)(C(c1ccc(cc1)NC(C)=O)C23(C#N)))(OCC)
Standard InChI: InChI=1S/C19H21N5O3/c1-4-26-19(27-5-2)18(11-21)15(17(18,10-20)16(22)24-19)13-6-8-14(9-7-13)23-12(3)25/h6-9,15H,4-5H2,1-3H3,(H2,22,24)(H,23,25)
Stored Murcko scaffold: N1=CC2C(c3ccccc3)C2C1

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.

3239989#10043
14737692#30378
4240645#38568
14737691#38929
4251732#39378

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.492; 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 · 3244756
Mitochondrial Fusion
Dataset #19 · 4251017