Structure of molecule 36817

Molecule card · MolClass #36817

3714751

3714751: 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
3714751Mitochondrial Fusion · compound_name
MolClass ID
36817
InChIKey
PBVFOYPEHFZQLC-UHFFFAOYSA-N
Canonical SMILES
CCCCN1C(N)=C(C(=O)NC1(=O))N(CCC(C)C)C(=O)CSc3nnc2ccccn23
Standard InChI
InChI=1S/C21H29N7O3S/c1-4-5-10-28-18(22)17(19(30)23-20(28)31)27(12-9-14(2)3)16(29)13-32-21-25-24-15-8-6-7-11-26(15)21/h6-8,11,14H,4-5,9-10,12-13,22H2,1-3H3,(H,23,30,31)
Stored Murcko scaffold
n1nc2ccccn2c1SC[CH][N]C3=C[N][CH]N[CH]3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
151.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
459.567 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.595
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 3714751