Molecule card · MolClass #13898

3068228

3068228: 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: 13898
InChIKey: XEMLETXSOHUHEP-WNJJXGMVSA-N
Canonical SMILES: C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCc4ccccc4)
Standard InChI: InChI=1S/C29H29N5O4/c1-2-17-29(28(36)31-20-21-9-4-3-5-10-21)26(24-11-6-7-12-25(24)33-34-30)38-27(32-29)22-13-15-23(16-14-22)37-19-8-18-35/h2-7,9-16,26,35H,1,8,17-20H2,(H,31,36)/t26-,29-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]NCc3ccccc3)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.

3068267#13905
3186998#13979
3187000#13983
3186370#14028

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.203; 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 · 3068228