Molecule card · MolClass #14128

3186744

3186744: 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: 14128
InChIKey: ZKTVXWBLXFTQOH-YZNIXAGQSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCOCC4)
Standard InChI: InChI=1S/C30H37N5O7/c1-29(2,3)42-25(37)13-14-30(28(38)35-15-19-39-20-16-35)26(23-7-4-5-8-24(23)33-34-31)41-27(32-30)21-9-11-22(12-10-21)40-18-6-17-36/h4-5,7-12,26,36H,6,13-20H2,1-3H3/t26-,30-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]N3CCOCC3)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.

3067558#13897
3186892#13899
3068317#13914
3187530#14126
3187284#14158
3186924#14308

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.645 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.77; 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 · 3186744