Molecule card · MolClass #14103

3067931

3067931: 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: 14103
InChIKey: VNXBFYOGZXAAJM-IZEXYCQBSA-N
Canonical SMILES: [N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)N4CCOCC4))
Standard InChI: InChI=1S/C31H33N5O5/c32-35-33-22-26-10-5-4-9-25(26)21-31(30(38)36-15-19-39-20-16-36)28(23-7-2-1-3-8-23)41-29(34-31)24-11-13-27(14-12-24)40-18-6-17-37/h1-5,7-14,28,37H,6,15-22H2/t28-,31-/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
3068549#13977
3186305#14011
3186314#14017
3186582#14078
3068575#14092
3068002#14129
3068477#14131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 92.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.751; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3067931