Molecule card · MolClass #12047

3187117

3187117: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12047
InChIKey: MVBVGBQAMVQISC-UHFFFAOYSA-N
Canonical SMILES: CN1C(=O)C2C6C=C(CCCO)C(C2(C1(=O)))C(c3ccc(cc3)CN4CCCC4)N6(Cc5cccc(c5)OC(F)(F)F)
Standard InChI: InChI=1S/C32H36F3N3O4/c1-36-30(40)27-25-17-23(7-5-15-39)26(28(27)31(36)41)29(22-11-9-20(10-12-22)18-37-13-2-3-14-37)38(25)19-21-6-4-8-24(16-21)42-32(33,34)35/h4,6,8-12,16-17,25-29,39H,2-3,5,7,13-15,18-19H2,1H3
Stored Murcko scaffold: [N]1[CH]C2C3C=CC(C2[CH]1)C(c4ccc(cc4)CN5CCCC5)N3Cc6ccccc6

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: 6; 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: 73.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 583.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.925; 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 · 3187117