Molecule card · MolClass #14529

3573399

3573399: 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

MolClass ID: 14529
InChIKey: MMWQCGUZIIVCHD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCN(CCOC(C)=O)c2ccc(C=Cc1cc[n+](CCN)cc1)cc2
Standard InChI: InChI=1S/C23H30N3O4/c1-19(27)29-17-15-26(16-18-30-20(2)28)23-7-5-21(6-8-23)3-4-22-9-12-25(13-10-22)14-11-24/h3-10,12-13H,11,14-18,24H2,1-2H3/q+1
Stored Murcko scaffold: c1ccc(cc1)C=Cc2cc[nH+]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.

3572833#14489
3572849#14490
3572879#14492
3572985#14499
3573000#14501
3573007#14502
3573020#14505
3573084#14511
3573099#14512
3573106#14513
3573244#14521
3573265#14523
3573384#14527
3573631#14535
14735741#35276

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.37; 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.

Auto-fluorescence Prediction
Dataset #13 · 3573399