Molecule card · MolClass #14028

3186370

3186370: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14028
InChIKey: MFSVQYXMGBUCJB-CYTLCNBWSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)NCc4ccccc4)
Standard InChI: InChI=1S/C33H38N2O6/c1-32(2,3)41-28(37)19-20-33(31(38)34-23-24-11-6-4-7-12-24)29(25-13-8-5-9-14-25)40-30(35-33)26-15-17-27(18-16-26)39-22-10-21-36/h4-9,11-18,29,36H,10,19-23H2,1-3H3,(H,34,38)/t29-,33-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]NCc3ccccc3)c4ccccc4

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.

3068228#13898
3068267#13905
3186998#13979
3187000#13983

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.666 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.69; 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 · 3186370