Molecule card · MolClass #49815

24780578

24780578: 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: 24780578Mitochondrial Fusion · compound_name
MolClass ID: 49815
InChIKey: PPSVWPVMRLUHQD-FYJGNVAPSA-N
Canonical SMILES: Cc1ccc(cc1)CN2CCN(CC2)N=Cc3ccc(c(c3)[N+](=O)[O-])Cl
Standard InChI: InChI=1S/C19H21ClN4O2/c1-15-2-4-16(5-3-15)14-22-8-10-23(11-9-22)21-13-17-6-7-18(20)19(12-17)24(25)26/h2-7,12-13H,8-11,14H2,1H3/b21-13+
Stored Murcko scaffold: N(=Cc1ccccc1)N2CCN(Cc3ccccc3)CC2

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.

3254-2524#24515
17513360#50462
Clc1cccc(C=NN2CCN(CC2)Cc2ccccc2)c1Cl#153534

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.713; 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 · 24780578