Molecule card · MolClass #13846

2065769

2065769: 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: 13846
InChIKey: SMRGSPRLOSSKSC-DNYJNDDNSA-N
Canonical SMILES: C=C1CCC4CC1C(CC3C(=O)Nc2ccccc23)N(C)C4(C)(C)
Standard InChI: InChI=1S/C21H28N2O/c1-13-9-10-14-11-16(13)19(23(4)21(14,2)3)12-17-15-7-5-6-8-18(15)22-20(17)24/h5-8,14,16-17,19H,1,9-12H2,2-4H3,(H,22,24)/t14?,16-,17?,19?/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)N[CH]C2CC3NCC4CC[CH]C3C4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.973; 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 · 2065769