Structure of molecule 9978

Molecule card · MolClass #9978

3245142

3245142: 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
3245142HSP90 PPI Inhibition · compound_name
4251459Mitochondrial Fusion · compound_name
MolClass ID
9978
InChIKey
VVQUQZAMGRPTKM-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c2c4C(=O)N(C)C(=O)N(C)c4(cn2n3cnnc3)
Standard InChI
InChI=1S/C17H16N6O2/c1-11-4-6-12(7-5-11)15-14-13(8-23(15)22-9-18-19-10-22)20(2)17(25)21(3)16(14)24/h4-10H,1-3H3
Stored Murcko scaffold
n1ncn(c1)-n2cc3ncncc3c2-c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
76.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.293
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 · 3245142

  • Mitochondrial Fusion

    Dataset #19 · 4251459