Structure of molecule 14033

Molecule card · MolClass #14033

3187186

3187186: 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
14033
InChIKey
XSGWXYVIDSIEEP-QIKUIUABSA-N
Canonical SMILES
[N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4))
Standard InChI
InChI=1S/C34H39N9O5/c35-41-38-23-27-7-2-1-6-26(27)22-34(33(45)37-14-15-43-16-20-46-21-17-43)31(30-9-4-3-8-28(30)24-39-42-36)48-32(40-34)25-10-12-29(13-11-25)47-19-5-18-44/h1-4,6-13,31,44H,5,14-24H2,(H,37,45)/t31-,34-/m1/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1([CH]NCCN3CCOCC3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
117.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
653.732 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.142
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 · 3187186