Molecule card · MolClass #16205

1331687

1331687: 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: 16205
InChIKey: SYWQMVMLEWSURB-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C5=C(C1)c3c(ccc2NCCCc23)NC5(C4CCC=CC4))
Standard InChI: InChI=1S/C24H26N2O/c1-24(2)13-17-21-16-9-6-12-25-18(16)10-11-19(21)26-23(22(17)20(27)14-24)15-7-4-3-5-8-15/h3-4,6,9-12,15,23,26H,5,7-8,13-14H2,1-2H3
Stored Murcko scaffold: n1cccc2c1ccc3NC(C=4[CH]CCCC4c32)C5CC=CCC5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.251; 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 · 1331687