Molecule card · MolClass #16249

3174607

3174607: 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: 16249
InChIKey: GSRQQKLTXCUIFV-NHCPYQEGSA-N
Canonical SMILES: CCC5C2CC4C6N(C)c1ccccc1C36(CC(C2C3(OC(C)=O))N4C5(OC(C)=O))
Standard InChI: InChI=1S/C24H30N2O4/c1-5-14-15-10-18-21-24(16-8-6-7-9-17(16)25(21)4)11-19(20(15)22(24)29-12(2)27)26(18)23(14)30-13(3)28/h6-9,14-15,18-23H,5,10-11H2,1-4H3/t14-,15+,18?,19-,20?,21-,22?,23+,24+/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)NC3C4N5CCC(C4)C6CC23CC56

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.

Ajmaline#1647
103293353#25324
CCC1C(O)N2C3CC1C1C(O)C4(CC12)C3N(C)c1ccccc14#155357
CCC1C2CC3C4N(C)c5ccccc5C54CC(C2C5OC(C)=O)N3C1OC(C)=O#156345

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.899; 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 · 3174607