Molecule card · MolClass #47527

852003

852003: 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: 852003Mitochondrial Fusion · compound_name
MolClass ID: 47527
InChIKey: VBUANHDTKWTNOV-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)CN2C(=O)ON=C2(c1ccc(cc1)OC)
Standard InChI: InChI=1S/C15H19N3O4/c1-3-4-9-16-13(19)10-18-14(17-22-15(18)20)11-5-7-12(21-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)
Stored Murcko scaffold: n1ocnc1-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.

Oxalamine citrate salt#1363
1987743#15254
3043026#15586
843610#27909
24794178#49561
CD 02761#62020
SPB 00514#63678
[ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1#150786
CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155122

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 80.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.514; 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 · 852003