Molecule card · MolClass #14090

3186658

3186658: 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: 14090
InChIKey: JHMIZBOUTRWGFT-DITALETJSA-N
Canonical SMILES: [N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCCCC4))
Standard InChI: InChI=1S/C33H36N8O4/c34-39-36-22-26-10-3-2-9-25(26)21-33(32(43)41-17-6-1-7-18-41)30(29-12-5-4-11-27(29)23-37-40-35)45-31(38-33)24-13-15-28(16-14-24)44-20-8-19-42/h2-5,9-16,30,42H,1,6-8,17-23H2/t30-,33-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]N3CCCCC3)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.

3187465#13976
3068600#13996
3067559#14030
3068577#14093
3186827#14108

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 96.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 608.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.695; 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 · 3186658