Molecule card · MolClass #13814

3132012

3132012: 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: 13814
InChIKey: BCDMKICJPFLFNK-IFIBUHSKSA-N
Canonical SMILES: CCN2C(=O)C3CCC1C(CC(O)C(O)C1C3(C2(=O)))=NOC(C)c4cn(nn4)C5COCC5(O)
Standard InChI: InChI=1S/C22H31N5O7/c1-3-26-21(31)12-5-4-11-13(6-16(28)20(30)18(11)19(12)22(26)32)24-34-10(2)14-7-27(25-23-14)15-8-33-9-17(15)29/h7,10-12,15-20,28-30H,3-6,8-9H2,1-2H3/b24-13+/t10-,11+,12-,15-,16-,17-,18?,19-,20-/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=C2CCCC3C2CCC4[CH][N][CH]C43)C5COCC5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.557; 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 · 3132012