Molecule card · MolClass #39057

24820711

24820711: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24820711Mitochondrial Fusion · compound_name
MolClass ID: 39057
InChIKey: VUUFPFUMGQHCFU-UHFFFAOYSA-N
Canonical SMILES: O=C(CCCCl)OCc1cn(nn1)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C13H13Cl2N3O2/c14-7-1-2-13(19)20-9-11-8-18(17-16-11)12-5-3-10(15)4-6-12/h3-6,8H,1-2,7,9H2
Stored Murcko scaffold: n1nn(cc1)-c2ccccc2

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.

3652483#12347
1940656#15458
3123907#16539
1953717#17201
14744853#27181
26728608#28773
24820455#29009
26727471#31638
24820820#31749
4242507#32268
17410199#32327
26731467#33504
4246099#37301
24809924#37841
22413139#38052
14744500#38324
14719052#38854
24822156#39271
24818919#39533
4247720#40523

View all molecules with this scaffold →

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.168 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.043; 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.

Mitochondrial Fusion
Dataset #19 · 24820711