Molecule card · MolClass #14143

3187455

3187455: 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: 14143
InChIKey: STXFVULIPQXFMF-DITALETJSA-N
Canonical SMILES: [N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4))
Standard InChI: InChI=1S/C33H37N9O5/c34-40-37-23-26-7-2-1-6-25(26)22-33(32(44)36-14-15-42-16-20-45-21-17-42)30(28-8-3-4-9-29(28)39-41-35)47-31(38-33)24-10-12-27(13-11-24)46-19-5-18-43/h1-4,6-13,30,43H,5,14-23H2,(H,36,44)/t30-,33-/m0/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.

3636063#12223
3636238#12230
3187369#13944
3068456#13948
3187456#13968
3186300#14005
3067963#14020
3186367#14026
3187186#14033
3186378#14035
3068052#14046
3186448#14048
3186576#14075
3068013#14148

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 639.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.51; 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 · 3187455