Structure of molecule 7104

Molecule card · MolClass #7104

3930-19-6

3930-19-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
11532976Mitochondrial Fusion · compound_name
MolClass ID
7104
InChIKey
PVYJZLYGTZKPJE-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(O)c1(OC))c2c(C)c(nc(c2(N))c3ccc4C(=O)C(OC)=C(N)C(=O)c4(n3))C(=O)O
Standard InChI
InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
Stored Murcko scaffold
n1ccc(cc1-c2nc3ccccc3cc2)-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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
197.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
506.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.529
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.

  • Toxicity Benchmark

    Dataset #5 · 3930-19-6

  • Ames Categorization

    Dataset #6 · 3930-19-6

  • BetaCell Transdifferentiation

    Dataset #11 · 2305

  • Mitochondrial Fusion

    Dataset #19 · 11532976