Molecule card · MolClass #52253

3714242

3714242: 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: 3714242Mitochondrial Fusion · compound_name
MolClass ID: 52253
InChIKey: DVVUMRAOPIVJBY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n2cccc2(C(N=P(N(C)C)(N(C)C)N(C)C)=S)
Standard InChI: InChI=1S/C18H28N5PS/c1-15-10-12-16(13-11-15)23-14-8-9-17(23)18(25)19-24(20(2)3,21(4)5)22(6)7/h8-14H,1-7H3
Stored Murcko scaffold: c1ccc(cc1)-n2cccc2

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.

1984148#15255
2070501#15849
2075302#16722
1569551#17242
2070078#17435
1948061#18007
14734873#27307
24782410#27811
17409803#28810
14733057#29623
26728398#29745
7977179#30800
24821736#30888
7972344#31402
847205#32502
24818315#32548
22404246#32638
17508950#33485
847834#37534
24818254#38925

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.208; 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 · 3714242