Molecule card · MolClass #13819

3012421

3012421: 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: 13819
InChIKey: NEQDFNMCCBJOHG-HKISCHKGSA-N
Canonical SMILES: COC(=O)CC=CC(C)C(C=NOC(C)CN2CCCc1nc(C)c(C)cc12)NS(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C29H40N4O5S/c1-20-12-14-25(15-13-20)39(35,36)32-27(21(2)9-7-11-29(34)37-6)18-30-38-23(4)19-33-16-8-10-26-28(33)17-22(3)24(5)31-26/h7,9,12-15,17-18,21,23,27,32H,8,10-11,16,19H2,1-6H3/b9-7+,30-18+/t21-,23?,27-/m1/s1
Stored Murcko scaffold: N(OCCN1c2cccnc2CCC1)=CCNSc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.719 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.129; 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 · 3012421