Molecule card · MolClass #13810

3131866

3131866: 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: 13810
InChIKey: ZCSUYCHKAQUGEK-XBRAWHSUSA-N
Canonical SMILES: CC(CCN2CCCc1nc(C)c(C)cc12)=NOC(C)c3cn(nn3)C(CO)Cc4ccccc4
Standard InChI: InChI=1S/C27H36N6O2/c1-19-15-27-25(28-21(19)3)11-8-13-32(27)14-12-20(2)30-35-22(4)26-17-33(31-29-26)24(18-34)16-23-9-6-5-7-10-23/h5-7,9-10,15,17,22,24,34H,8,11-14,16,18H2,1-4H3/b30-20+/t22-,24+/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=CCCN2c3cccnc3CCC2)CCc4ccccc4

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: 5; 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: 88.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.959; 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 · 3131866