Molecule card · MolClass #46295

7971013

7971013: 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: 7971013Mitochondrial Fusion · compound_name
MolClass ID: 46295
InChIKey: CQMSJPUAVGBAMK-OWBHPGMISA-N
Canonical SMILES: CCCC(=O)N=C2N(C)c1c(F)cccc1S2
Standard InChI: InChI=1S/C12H13FN2OS/c1-3-5-10(16)14-12-15(2)11-8(13)6-4-7-9(11)17-12/h4,6-7H,3,5H2,1-2H3/b14-12-
Stored Murcko scaffold: S1[CH]Nc2ccccc12

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.

14448-67-0#4722
14448-67-0#8977
1893668#9597
1116313#12708
1921385#16640
2068302#17199
1639457#18207
3020939#18462
7970675#29280
24820606#29738
4247596#33062
7969588#33759
7969670#38327
24782694#39101
24782693#40526
24829116#41736
7969523#44232
7970009#45748
7970504#46015
14735346#46477

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.469; 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 · 7971013