Molecule card · MolClass #17414

3022590

3022590: 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: 17414
InChIKey: RMXKEWDYNHIRPG-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(CC(=O)C(=CNc1cccc(c1)NC=2CC(C)(C)CC(=O)C=2(C#N))C(=O)C3)
Standard InChI: InChI=1S/C24H27N3O3/c1-23(2)9-19(17(13-25)20(28)10-23)27-16-7-5-6-15(8-16)26-14-18-21(29)11-24(3,4)12-22(18)30/h5-8,14,26-27H,9-12H2,1-4H3
Stored Murcko scaffold: c1cc(cc(c1)NC2=C[CH]CCC2)NC=C3[CH]CCC[CH]3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.004; 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 · 3022590