Molecule card · MolClass #13839

3000704

3000704: 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: 13839
InChIKey: GDVYQBCYMHAMSX-QJLYVMOOSA-N
Canonical SMILES: COC7OC(CO)C(OC(=O)NC1CCC2OCOC2(C1))C(OC(=O)C3CC4CCCCC4(N3))C7(OC(=O)C5CC6CCCCC6(N5))
Standard InChI: InChI=1S/C33H51N3O11/c1-41-32-29(46-31(39)23-13-18-7-3-5-9-21(18)36-23)28(45-30(38)22-12-17-6-2-4-8-20(17)35-22)27(26(15-37)44-32)47-33(40)34-19-10-11-24-25(14-19)43-16-42-24/h17-29,32,35-37H,2-16H2,1H3,(H,34,40)/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27-,28+,29-,32+/m1/s1
Stored Murcko scaffold: O1CC(O[CH]NC2CCC3OCOC3C2)C(O[CH]C4NC5CCCCC5C4)C(O[CH]C6NC7CCCCC7C6)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 665.773 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.966; 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 · 3000704