Molecule card · MolClass #41430

24836944

24836944: 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: 24836944Mitochondrial Fusion · compound_name
MolClass ID: 41430
InChIKey: QJDCKXIOBQJYAN-UHFFFAOYSA-N
Canonical SMILES: CCCc1cc(O)nc(n1)SCC(=O)c2cc(C)n(c2(C))C4=C(C)N(C)N(c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C26H29N5O3S/c1-6-10-19-14-23(33)28-26(27-19)35-15-22(32)21-13-16(2)30(17(21)3)24-18(4)29(5)31(25(24)34)20-11-8-7-9-12-20/h7-9,11-14H,6,10,15H2,1-5H3,(H,27,28,33)
Stored Murcko scaffold: n1cccnc1SC[CH]c2ccn(c2)C3=CNN([CH]3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.796; 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 · 24836944