Structure of molecule 10953

Molecule card · MolClass #10953

659003

659003: 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
659003HSP90 PPI Inhibition · compound_name
MolClass ID
10953
InChIKey
DTDNKSASNDLSDJ-NXVVXOECSA-N
Canonical SMILES
CCCN2C(=O)C(c1ccccc12)=C4C(=O)N=C(N3CCCCC3)S4
Standard InChI
InChI=1S/C19H21N3O2S/c1-2-10-22-14-9-5-4-8-13(14)15(18(22)24)16-17(23)20-19(25-16)21-11-6-3-7-12-21/h4-5,8-9H,2-3,6-7,10-12H2,1H3/b16-15-
Stored Murcko scaffold
[N]1[CH]C(=C2SC(=N[CH]2)N3CCCCC3)c4ccccc14

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
78.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.515
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 · 659003