Molecule card · MolClass #14165

3187203

3187203: 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: 14165
InChIKey: YBXIWBCNZGFPKO-CYTLCNBWSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4)
Standard InChI: InChI=1S/C33H44N6O7/c1-32(2,3)46-28(41)13-14-33(31(42)35-15-16-39-17-21-43-22-18-39)29(27-8-5-4-7-25(27)23-36-38-34)45-30(37-33)24-9-11-26(12-10-24)44-20-6-19-40/h4-5,7-12,29,40H,6,13-23H2,1-3H3,(H,35,42)/t29-,33-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]NCCN3CCOCC3)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.

3187370#13945
3187100#13946
3068610#14003
3186510#14061
3186513#14063
3186583#14079
3187381#14137
3187006#14139

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 636.74 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.113; 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 · 3187203