Molecule card · MolClass #11958

3103969

3103969: 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: 11958
InChIKey: RJNDVCNWVBWHLY-BHQIHCQQSA-N
Canonical SMILES: OC(=O)CCCC=CCC3C1CCC(O1)C3(CNNC(=O)Nc2ccccc2)
Standard InChI: InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-
Stored Murcko scaffold: O1C2CCC1C(CNN[CH]Nc3ccccc3)C2

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.383; 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 · 3103969