Molecule card · MolClass #15014

1988691

1988691: 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: 15014
InChIKey: XMDMJVAPVXLBHJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c3c(n1)nn4c(C)c(CCC(=O)NCC2CCCO2)c(C)nc34
Standard InChI: InChI=1S/C21H27N5O2/c1-12-10-13(2)23-20-19(12)21-24-14(3)17(15(4)26(21)25-20)7-8-18(27)22-11-16-6-5-9-28-16/h10,16H,5-9,11H2,1-4H3,(H,22,27)
Stored Murcko scaffold: n1cccc2c1nn3cc(cnc23)CC[CH]NCC4OCCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.105; 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 · 1988691