Molecule card · MolClass #14049

3068645

3068645: 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: 14049
InChIKey: LRHVNTNFSAHQNF-DLFZDVPBSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCCCC4)
Standard InChI: InChI=1S/C31H39N5O6/c1-30(2,3)42-26(38)16-17-31(29(39)36-18-7-4-8-19-36)27(24-10-5-6-11-25(24)34-35-32)41-28(33-31)22-12-14-23(15-13-22)40-21-9-20-37/h5-6,10-15,27,37H,4,7-9,16-21H2,1-3H3/t27-,31-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]N3CCCCC3)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.

3068191#13887
3186898#13892
3186993#13894
3067968#14024
3068425#14047

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.034; 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 · 3068645