Molecule card · MolClass #13833

3000700

3000700: 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: 13833
InChIKey: YNEPRMYLZQHVPN-OSTLOQIJSA-N
Canonical SMILES: COC6OC(CO)C(OC(=O)C1CCC(CC1)Br)C(OC(=O)C2CC3CCCCC3(N2))C6(OC(=O)C4CC5CCCCC5(N4))
Standard InChI: InChI=1S/C32H49BrN2O9/c1-40-32-28(44-31(39)24-15-19-7-3-5-9-22(19)35-24)27(43-30(38)23-14-18-6-2-4-8-21(18)34-23)26(25(16-36)41-32)42-29(37)17-10-12-20(33)13-11-17/h17-28,32,34-36H,2-16H2,1H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27+,28-,32+/m1/s1
Stored Murcko scaffold: O1CC(O[CH]C2NC3CCCCC3C2)C(O[CH]C4NC5CCCCC5C4)C(O[CH]C6CCCCC6)C1

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.

3000701#13859

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 685.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.703; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3000700