Molecule card · MolClass #13979

3186998

3186998: 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: 13979
InChIKey: ZBVAUAROXUUIOM-CYTLCNBWSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCc4ccccc4)
Standard InChI: InChI=1S/C33H37N5O6/c1-32(2,3)44-28(40)18-19-33(31(41)35-22-23-10-5-4-6-11-23)29(26-12-7-8-13-27(26)37-38-34)43-30(36-33)24-14-16-25(17-15-24)42-21-9-20-39/h4-8,10-17,29,39H,9,18-22H2,1-3H3,(H,35,41)/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
3187000#13983
3186370#14028

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 118.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.738; 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 · 3186998