Structure of molecule 10491

Molecule card · MolClass #10491

1736194

1736194: 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
1736194HSP90 PPI Inhibition · compound_name
4246017Mitochondrial Fusion · compound_name
MolClass ID
10491
InChIKey
ZAACLUJUUUEMHE-GHXNOFRVSA-N
Canonical SMILES
O=C4CNC(=O)C4(=CNC23(CC1CC(CC(C1)C2)C3))
Standard InChI
InChI=1S/C15H20N2O2/c18-13-8-16-14(19)12(13)7-17-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11,17H,1-6,8H2,(H,16,19)/b12-7-
Stored Murcko scaffold
[CH]1NC[CH]C1=CNC23CC4CC(CC(C4)C2)C3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
58.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
260.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.281
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 1736194

  • Mitochondrial Fusion

    Dataset #19 · 4246017