Structure of molecule 16244

Molecule card · MolClass #16244

3198314

3198314: 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
16244
InChIKey
UCIFBTVVKUPPCC-CQYSMJHXSA-N
Canonical SMILES
CCC5OC(=O)C(C)C(=O)C(C)C(OC1OC(C)CC(C1(O))N(C)C)C(C)(OC)C4(CCCn2cnc(c2)C3CCCNC3)(CC(C)C(=O)C(C)C6N(C4)C(=O)OC56(C))
Standard InChI
InChI=1S/C44H65N5O10/c1-12-33-42(7)37-27(4)34(50)25(2)20-44(23-49(37)41(54)59-42,16-14-18-48-22-31(46-24-48)30-15-13-17-45-21-30)43(8,55-11)38(28(5)35(51)29(6)39(53)57-33)58-40-36(52)32(47(9)10)19-26(3)56-40/h13,15,17,21-22,24-29,32-33,36-38,40,52H,12,14,16,18-20,23H2,1-11H3/t25-,26-,27+,28+,29-,32+,33?,36-,37-,38-,40?,42-,43+,44?/m1/s1
Stored Murcko scaffold
n1cccc(c1)-c2ncn(c2)CCCC34CN5[CH]OC(CO[CH]C[CH]CC(OC6OCCCC6)C3)C5C[CH]CC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
171.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
824.016 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.619
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 · 3198314