Molecule card · MolClass #13828

3011872

3011872: 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: 13828
InChIKey: PWUNPSZNNDVYDT-GILDBFMXSA-N
Canonical SMILES: CCN2C(=O)C3CCC1C(CC(O)C(O)C1C3(C2(=O)))=NOC(C)CN5CCCc4nc(C)c(C)cc45
Standard InChI: InChI=1S/C27H38N4O5/c1-5-31-26(34)18-9-8-17-20(12-22(32)25(33)23(17)24(18)27(31)35)29-36-15(3)13-30-10-6-7-19-21(30)11-14(2)16(4)28-19/h11,15,17-18,22-25,32-33H,5-10,12-13H2,1-4H3/b29-20+/t15?,17-,18+,22+,23?,24+,25+/m0/s1
Stored Murcko scaffold: [N]1[CH]C2CCC3C(=NOCCN4c5cccnc5CCC4)CCCC3C2[CH]1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.474; 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 · 3011872