Molecule card · MolClass #13977

3068549

3068549: 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: 13977
InChIKey: AXXWLHYVMPUNNH-NYDCQLBNSA-N
Canonical SMILES: [N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCOCC4))
Standard InChI: InChI=1S/C32H34N8O5/c33-38-35-21-25-7-2-1-6-24(25)20-32(31(42)40-14-18-43-19-15-40)29(28-9-4-3-8-26(28)22-36-39-34)45-30(37-32)23-10-12-27(13-11-23)44-17-5-16-41/h1-4,6-13,29,41H,5,14-22H2/t29-,32-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]N3CCOCC3)Cc4ccccc4)c5ccccc5

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.

3636059#12221
3636249#12232
3187095#13895
3186305#14011
3186314#14017
3186582#14078
3068575#14092
3067931#14103
3068002#14129
3068477#14131

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: 105.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.664 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.431; 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 · 3068549