Molecule card · MolClass #14026

3186367

3186367: 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: 14026
InChIKey: YLXWXGNIEBHABW-QLWXXVCSSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C4=NC(Cc2ccccc2)(C(=O)NCCN3CCOCC3)C(O4)c5ccccc5
Standard InChI: InChI=1S/C32H37N3O5/c36-20-7-21-39-28-14-12-27(13-15-28)30-34-32(24-25-8-3-1-4-9-25,29(40-30)26-10-5-2-6-11-26)31(37)33-16-17-35-18-22-38-23-19-35/h1-6,8-15,29,36H,7,16-24H2,(H,33,37)/t29-,32-/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.

3636063#12223
3636238#12230
3187369#13944
3068456#13948
3187456#13968
3186300#14005
3067963#14020
3187186#14033
3186378#14035
3068052#14046
3186448#14048
3186576#14075
3187455#14143
3068013#14148

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.782; 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 · 3186367