Molecule card · MolClass #14131

3068477

3068477: 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: 14131
InChIKey: KVDQICFBKMFZAV-GRKNLSHJSA-N
Canonical SMILES: [N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCOCC4))
Standard InChI: InChI=1S/C31H32N8O5/c32-37-34-21-24-7-2-1-6-23(24)20-31(30(41)39-14-18-42-19-15-39)28(26-8-3-4-9-27(26)36-38-33)44-29(35-31)22-10-12-25(13-11-22)43-17-5-16-40/h1-4,6-13,28,40H,5,14-21H2/t28-,31-/m1/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
3068549#13977
3186305#14011
3186314#14017
3186582#14078
3068575#14092
3067931#14103
3068002#14129

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 596.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.799; 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 · 3068477