Structure of molecule 10073

Molecule card · MolClass #10073

3237885

3237885: 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
3237885HSP90 PPI Inhibition · compound_name
4243122Antifungal Pump Inhibitors · compound_name
MolClass ID
10073
InChIKey
KVAQWFKBVRFFBV-UHFFFAOYSA-N
Canonical SMILES
CCCCOn3c(C)c(C(=O)OCC)c2c3(ccc1nonc12)
Standard InChI
InChI=1S/C16H19N3O4/c1-4-6-9-22-19-10(3)13(16(20)21-5-2)14-12(19)8-7-11-15(14)18-23-17-11/h7-8H,4-6,9H2,1-3H3
Stored Murcko scaffold
n1onc2c1ccc3[nH]ccc23

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
79.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.206
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 · 3237885

  • Antifungal Pump Inhibitors

    Dataset #18 · 4243122