Molecule card · MolClass #12001

3068804

3068804: 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: 12001
InChIKey: GNYCTMYOHGBSBI-SUDYOERFSA-N
Canonical SMILES: CC2NC(=O)C(C)NC(=O)C3CCCN3(C(=O)C(CCCCCC(=O)C1CO1)NC2(=O))
Standard InChI: InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13-,14-,15?,17-/m0/s1
Stored Murcko scaffold: O1CC1[CH]CCCCCC2[CH]N3CCCC3[CH]NC[CH]NC[CH]N2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.704; 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.

BetaCell Transdifferentiation
Dataset #11 · 3068804