Molecule card · MolClass #13816

3011357

3011357: 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: 13816
InChIKey: OAWBZEPOFLWXDY-DAGFNMAPSA-N
Canonical SMILES: COC(=O)C(C)NC(=O)CCC3CC(CC2(CCCC(COC(=O)NCC1CCCCC1)O2)O3)OC(=O)NCc5cccc4ccccc45
Standard InChI: InChI=1S/C37H51N3O9/c1-25(34(42)45-2)40-33(41)18-17-29-20-31(47-36(44)39-23-28-14-8-13-27-12-6-7-16-32(27)28)21-37(48-29)19-9-15-30(49-37)24-46-35(43)38-22-26-10-4-3-5-11-26/h6-8,12-14,16,25-26,29-31H,3-5,9-11,15,17-24H2,1-2H3,(H,38,43)(H,39,44)(H,40,41)/t25-,29?,30?,31?,37?/m0/s1
Stored Murcko scaffold: O([CH]NCC1CCCCC1)CC2OC3(OCCC(O[CH]NCc4cccc5ccccc54)C3)CCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 681.817 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.159; 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 · 3011357