Molecule card · MolClass #14078

3186582

3186582: 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: 14078
InChIKey: UXZRYSZHPNKYJJ-POURPWNDSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C4=NC(Cc2ccccc2)(C(=O)N3CCOCC3)C(O4)c5ccccc5
Standard InChI: InChI=1S/C30H32N2O5/c33-18-7-19-36-26-14-12-25(13-15-26)28-31-30(22-23-8-3-1-4-9-23,29(34)32-16-20-35-21-17-32)27(37-28)24-10-5-2-6-11-24/h1-6,8-15,27,33H,7,16-22H2/t27-,30-/m1/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
3068575#14092
3067931#14103
3068002#14129
3068477#14131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.071; 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 · 3186582