Structure of molecule 7978

Molecule card · MolClass #7978

117467-28-4

117467-28-4: 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

MolClass ID
7978
InChIKey
AFZFFLVORLEPPO-IDULWDDFSA-N
Canonical SMILES
CON=C(C(=O)NC2C(=O)N3C(=C(C=Cc1c(C)ncs1)CSC23)C(=O)OCOC(=O)C(C)(C)C)c4csc(N)n4
Standard InChI
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21+/m1/s1
Stored Murcko scaffold
n1csc(c1)C=CC2=CN3[CH]C(N[CH][CH]c4ncsc4)C3SC2

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
257.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
620.725 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.728
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.

  • Ames Categorization

    Dataset #6 · 117467-28-4