Molecule card · MolClass #13976

3187465

3187465: 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: 13976
InChIKey: VLPQQABTJITFIP-IZEXYCQBSA-N
Canonical SMILES: [N-]=[N+]=Nc5ccccc5(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCCCC4))
Standard InChI: InChI=1S/C31H32N8O4/c32-37-35-26-11-4-2-9-23(26)21-31(30(41)39-17-6-1-7-18-39)28(25-10-3-5-12-27(25)36-38-33)43-29(34-31)22-13-15-24(16-14-22)42-20-8-19-40/h2-5,9-16,28,40H,1,6-8,17-21H2/t28-,31-/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.

3068600#13996
3067559#14030
3186658#14090
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.431; 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 · 3187465